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Journal articles on the topic 'Density functional theory (DFT)'

Author: Grafiati

Published: 4 June 2021

Last updated: 19 April 2025

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1

Ramos, Pablo, and Michele Pavanello. "Constrained subsystem density functional theory." Physical Chemistry Chemical Physics 18, no. 31 (2016): 21172–78. http://dx.doi.org/10.1039/c6cp00528d.

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Constrained Subsystem Density Fucntional Theory (CSDFT) allows to compute diabatic states for charge transfer reactions using the machinery of the constrained DFT method, and at the same time is able to embed such diabatic states in a molecular environment via a subsystem DFT scheme.

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2

Yousefi, Ahmad, and Ariel Caticha. "Entropic Density Functional Theory." Entropy 26, no. 1 (December 21, 2023): 10. http://dx.doi.org/10.3390/e26010010.

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A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended from the classical to the quantum domain. This process introduces a family of trial density operators that are parameterized by the particle density. The optimal density operator is that which maximizes the quantum entropy relative to the exact canonical density operator. This approach reproduces the variational principle of DFT and allows a simple proof of the Hohenberg–Kohn theorem at finite temperature. Finally, as an illustration, we discuss the Kohn–Sham approximation scheme at finite temperature.

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Jiang, Jian, Valeriy V. Ginzburg, and Zhen-Gang Wang. "Density functional theory for charged fluids." Soft Matter 14, no. 28 (2018): 5878–87. http://dx.doi.org/10.1039/c8sm00595h.

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4

Chen, Jien-Lian, Yi-Lun Sun, Kuo-Jui Wu, and Wei-Ping Hu. "Multicoefficient Density Functional Theory (MC−DFT)." Journal of Physical Chemistry A 112, no. 5 (February 2008): 1064–70. http://dx.doi.org/10.1021/jp0758871.

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5

Geerlings, Paul. "From Density Functional Theory to Conceptual Density Functional Theory and Biosystems." Pharmaceuticals 15, no. 9 (September 6, 2022): 1112. http://dx.doi.org/10.3390/ph15091112.

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The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness and hardness, dual descriptor, linear response function, and softness kernel. Through a perturbational approach they can all be characterized as response functions, reflecting the intrinsic reactivity of an atom or molecule upon perturbation by a different system, including recent extensions by external fields. Derived descriptors such as the electrophilicity or generalized philicity, derived from the nature of the energy vs. N behavior, complete this picture. These descriptors can be used as such or in the context of principles such as Sanderson’s electronegativity equalization principle, Pearson’s hard and soft acids and bases principle, the maximum hardness, and more recently, the minimum electrophilicity principle. CDFT has known an ever-growing use in various subdisciplines of chemistry: from organic to inorganic chemistry, from polymer to materials chemistry, and from catalysis to nanotechnology. The increasing size of the systems under study has been coped with thanks to methodological evolutions but also through the impressive evolution in software and hardware. In this flow, biosystems entered the application portfolio in the past twenty years with studies varying (among others) from enzymatic catalysis to biological activity and/or the toxicity of organic molecules and to computational peptidology. On the basis of this evolution, one can expect that “the best is yet to come”.

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van Mourik, Tanja, Michael Bühl, and Marie-Pierre Gaigeot. "Density functional theory across chemistry, physics and biology." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20120488. http://dx.doi.org/10.1098/rsta.2012.0488.

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

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Chan, Shun-Chiao, Yu-Lin Cheng, Bor Kae Chang, and Che-Wun Hong. "DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1580–89. http://dx.doi.org/10.1039/d1cp04572e.

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The near-infrared (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with PBE functionals.

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8

Medvedev, Michael G., Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew, and Konstantin A. Lyssenko. "Density functional theory is straying from the path toward the exact functional." Science 355, no. 6320 (January 5, 2017): 49–52. http://dx.doi.org/10.1126/science.aah5975.

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The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.

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9

Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.

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Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

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10

Lin, Lin, Jianfeng Lu, and Lexing Ying. "Numerical methods for Kohn–Sham density functional theory." Acta Numerica 28 (May 1, 2019): 405–539. http://dx.doi.org/10.1017/s0962492919000047.

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Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.

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11

Hasnip, Philip J., Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark, and Chris J. Pickard. "Density functional theory in the solid state." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20130270. http://dx.doi.org/10.1098/rsta.2013.0270.

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Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

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12

Callow, Timothy J., Benjamin Pearce, and Nikitas I. Gidopoulos. "Density functionals with spin-density accuracy for open shells." Journal of Chemical Physics 156, no. 11 (March 21, 2022): 111101. http://dx.doi.org/10.1063/5.0071991.

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Electrons in zero external magnetic field can be studied with the Kohn–Sham (KS) scheme of either density functional theory (DFT) or spin-DFT (SDFT). The latter is normally used for open-shell systems because its approximations appear to model better the exchange and correlation (xc) functional, but also because, so far the application of DFT implied a closed-shell-like approximation. In the first part of this Communication, we show that correcting this error for open shells allows the approximate DFT xc functionals to become as accurate as those in SDFT. In the second part, we consider the behavior of SDFT for zero magnetic field. We show that the KS equations of SDFT emerge as the generalized KS equations of DFT in this limit, thus establishing a so far unknown link between the two theories.

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13

Fatema, Kaniz. "Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods." Journal of Modeling and Simulation of Materials 7, no. 1 (February 4, 2025): 1–17. https://doi.org/10.21467/jmsm.7.1.1-17.

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The study aims to build upon previous research by incorporating Density Functional Theory (DFT), specifically using the B3LYP functional, to improve the computational methodology for analyzing chlorobutadiene (TCBD) compounds. DFT is chosen for its ability to account for electron correlation effects beyond the mean-field approximation, a limitation found in earlier approaches such as the Hartree-Fock (HF) method. By incorporating electron correlation, DFT provides a more accurate description of molecular properties, making it highly suitable for analyzing complex molecular structures like those found in chlorobutadienes. The methodology adopted in the study comprises four key steps. First, the molecular structure of each isomer was created. Next, the geometry of the isomers was optimized using DFT methods to ensure the most stable configurations for further analysis. The third step involved computing the vibrational frequencies of the molecules using the B3LYP functional, with different basis sets applied depending on the isomer under study. Finally, the simulated infrared (IR) spectra generated through DFT were compared with existing data from the literature to validate the findings and assess the accuracy of the computational model. The study focuses on nine different Tetrachlorobutadiene (TCBD) isomers, each with unique configurations of hydrogen and chlorine atoms. These structures were visualized using Molden software, and the IR spectra for each isomer were obtained using DFT, specifically the B3LYP and B3LYP-D3BJ functionals. The analysis of the IR spectra revealed characteristic peaks corresponding to various functional groups within the TCBD molecules. Notable vibrational modes include C-Cl stretching, C=C stretching and bending, and C-H stretching and bending, which are essential in identifying the chemical composition of the isomers. A comparative analysis was conducted between DFT and the previously employed Hartree-Fock (HF) method.

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14

Lee, Yong-Kul. "Density Functional Theory (DFT) Calculations and Catalysis." Catalysts 11, no. 4 (April 1, 2021): 454. http://dx.doi.org/10.3390/catal11040454.

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15

Peng, Ding, and Philip N. H. Nakashima. "QCBED-DFT: experimentally constrained density functional theory." Acta Crystallographica Section A Foundations and Advances 77, a2 (August 14, 2021): C237. http://dx.doi.org/10.1107/s0108767321094459.

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16

Brodholt, John P., and L. Voĉadlo. "Applications of Density Functional Theory in the Geosciences." MRS Bulletin 31, no. 9 (September 2006): 675–80. http://dx.doi.org/10.1557/mrs2006.176.

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AbstractAlthough density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years, arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's pressures of the Earth's 6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and, most recently, the discovery of a new phase of (Mg, Fe)SiO3 just above the core. These and other applications of DFT in the geosciences are described and their implications discussed.

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17

Vuckovic, Stefan, Suhwan Song, John Kozlowski, Eunji Sim, and Kieron Burke. "Density Functional Analysis: The Theory of Density-Corrected DFT." Journal of Chemical Theory and Computation 15, no. 12 (November 4, 2019): 6636–46. http://dx.doi.org/10.1021/acs.jctc.9b00826.

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18

Weerasekera, Naveen, Siyua Cao, and Laksman Perera. "Functional Property Evaluation of Crystalline Materials using Density Functional Theory: A Review." European Journal of Applied Physics 4, no. 1 (January 13, 2022): 19–26. http://dx.doi.org/10.24018/ejphysics.2022.4.1.142.

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In this paper, utilization of density functional theory (DFT) to obtain mechanical, electrical and thermal properties of crystalline materials are reviewed. DFT has resulted as an efficient tool for predicting ground states of many body systems thus aiding in resolving dispersion spectrums of complex atomic arrangements where solution by traditional Schr dinger (SH) equation is infeasible. Great success has been reported by previous researchers on utilizing DFT for functional property predictions of crystalline solids.

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19

ZHANG, XIURONG, XUNLEI DING, and JINLONG YANG. "DENSITY FUNCTIONAL THEORY STUDY OF W5 CLUSTERS." International Journal of Modern Physics B 19, no. 15n17 (July 10, 2005): 2427–32. http://dx.doi.org/10.1142/s0217979205031092.

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Density functional theory(DFT) calculations are performed to study W 5 clusters in their neutral, anionic and cationic charge states. All the possible stable isomers are examined, and the most stable isomers for all these species are found. They are singlet state with D3h symmetry for W 5, and doublets with C2v symmetry for both [Formula: see text] and [Formula: see text]. Equilibrium geometries, electron affinities and dissociation energies are also de termined. Time-depended DFT is used to calculate the low-lying excited states of W 5. Theoretical assignments for the features in the experimental photoelectron spectra are given. All results obtained are in good agreement with available experimental data.

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20

Qi, Shi-Chao, Jun-ichiro Hayashi, and Lu Zhang. "Recent application of calculations of metal complexes based on density functional theory." RSC Advances 6, no. 81 (2016): 77375–95. http://dx.doi.org/10.1039/c6ra16168e.

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Recent application of density functional theory (DFT) for metal complexes is reviewed to show the achievements of DFT and the challenges for it, as well as the methods for selecting proper functionals.

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21

Mikkelsen, Kurt V. "Density Functional Theory Investigation on Boron-Subphthalocyanine." Journal of Nanosciences Research & Reports 5, no. 3 (September 30, 2023): 1–10. http://dx.doi.org/10.47363/jnsrr/2023(5)152.

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22

Arabnejad, Saeid, Koichi Yamashita, and Sergei Manzhos. "Defects in crystalline PVDF: a density functional theory-density functional tight binding study." Physical Chemistry Chemical Physics 19, no. 11 (2017): 7560–67. http://dx.doi.org/10.1039/c7cp00510e.

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We present a comparative density functional theory (DFT) and density functional tight binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases of polyvinylidene fluoride (PVDF) with different types of defects.

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23

Kim, Dae-Hee, Hwa-Il Seo, and Yeong-Cheol Kim. "Structural Study of Tetragonal-Ni1-xPdxSi/Si (001) Using Density Functional Theory (DFT)." Korean Journal of Materials Research 18, no. 9 (September 27, 2008): 482–85. http://dx.doi.org/10.3740/mrsk.2008.18.9.482.

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24

Bagayoko, Diola, Yacouba Issa Diakite, Alle Dioum, and Yuriy Malozovsky. "The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials." Annals of Computational Physics and Material Science 2, no. 1 (January 13, 2025): 01–05. https://doi.org/10.33140/acpms.02.01.02.

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The foundational theorems of DFT require, for its correct application, the use of the ground state charge density of a material for calculating its electronic and related properties. The à priori unknown nature of this ground state charge density points to the incomplete nature of the seminal DFT. Mainstream calculations have mostly assumed that results obtained with self-consistent iterations using a single basis set represent the ground state of a material; such results are stationary states among an infinite number of such states – with no relation to the ground state of the material under study. The Completion of DFT [AIP Advance, 4, 127104 (2014)] entailed (a) the introduction of the second corollary to the first DFT theorem and (b) the methodical search for and attainment of the ground state of a material with successive, self-consistent calculations with progressively augmented basis sets. With (a) and (b), the completed density functional theory (cDFT) has unfailingly and accurately predicted properties of several materials and described electronic and related properties of dozens of semiconductors, including their band gaps. The cDFT does not invoke a self-interaction correction or a derivative discontinuity of the exchange-correlation energy. It does not utilize ad hoc potentials. Results of cDFT calculations possess the full physical content of the theory and are in accord with corresponding, experimental ones; they clearly indicate that objectives of the Materials Genome Initiative (MGI) can be reached with a widespread utilization of cDFT [MRS Advances 8, 619-625 (2023)].

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Nguyen, Thi Le Anh, Thi Hoai Nam Doan, Dinh Hieu Truong, Nguyen Thi Ai Nhung, Duong Tuan Quang, Dorra Khiri, Sonia Taamalli, Florent Louis, Abderrahman El Bakali, and Duy Quang Dao. "Antioxidant and UV-radiation absorption activity of aaptamine derivatives – potential application for natural organic sunscreens." RSC Advances 11, no. 35 (2021): 21433–46. http://dx.doi.org/10.1039/d1ra04146k.

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26

Laurent, Adèle D., Carlo Adamo, and Denis Jacquemin. "Dye chemistry with time-dependent density functional theory." Phys. Chem. Chem. Phys. 16, no. 28 (2014): 14334–56. http://dx.doi.org/10.1039/c3cp55336a.

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27

FANG, KAN, XUEBIN WU, CHENLEI DU, YUNCHUAN DAI, SHIBIN CHU, LEIBO HU, JIANBO DENG, and YUANPING FENG. "DENSITY FUNCTIONAL THEORY INVESTIGATE OF THE RgFn(Rg = Kr,Xe; n = 2,4,6) MOLECULES." International Journal of Modern Physics C 22, no. 02 (February 2011): 155–67. http://dx.doi.org/10.1142/s0129183111016166.

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We present a systematic Density Functional Theory (DFT) calculations for the RgFn(Rg = Kr,Xe ; n = 2,4,6) molecules. The dissociation energies, harmonic vibrational frequencies and equilibrium bond lengths of these molecules are determined using several hybrid density functional methods. Results are compared with other theoretical studies and experimental values available. The accuracy of the DFT results is found to depend upon the functionals employed.

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NESBET, ROBERT K. "BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS." Modern Physics Letters B 18, no. 02n03 (February 10, 2004): 73–82. http://dx.doi.org/10.1142/s021798490400669x.

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Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.

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Garino, Claudio, and Luca Salassa. "The photochemistry of transition metal complexes using density functional theory." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 1995 (July 28, 2013): 20120134. http://dx.doi.org/10.1098/rsta.2012.0134.

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The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribution, we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and NO-releasing inorganic and organometallic complexes, haem and haem-like complexes dissociating small diatomic molecules, photoactive anti-cancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.

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PAKIARI, A. H., and A. MOHAJERI. "DENSITY FUNCTIONAL THEORY ON FLOATING SPHERICAL GAUSSIAN ORBITAL METHOD." International Journal of Modern Physics C 13, no. 08 (October 2002): 1095–103. http://dx.doi.org/10.1142/s0129183102003802.

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This research is an introduction to density functional theory (DFT), which has been designed for Floating Spherical Gaussian Orbital (FSGO) method for the first time. Our principal objective is to apply a combination of energy functionals to the FSGO densities. The functionals used are separated into exchange and correlation parts. For the exchange part the Becke exchange that includes gradient correction is used. The correlation part has been carried out using Lee, Yang and Parr gradient-corrected functional. Three goals are investigated in this research. Is it possible to apply DFT in the FSGO procedure to obtain the electronic structure of chemical species? Second, is it a stable condition, from the variational point of view, during optimization of exponents and coefficients of each Gaussian? Thirdly, when the two above questions are encouraging, are the results consistent with other results in the literature? In this research we are looking for acceptable answers to the above questions.

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Kim, Min-Cheol, Eunji Sim, and Kieron Burke. "Ions in solution: Density corrected density functional theory (DC-DFT)." Journal of Chemical Physics 140, no. 18 (May 14, 2014): 18A528. http://dx.doi.org/10.1063/1.4869189.

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Velmurugan, Gunasekaran, and Ponnambalam Venuvanalingam. "Luminescent Re(i) terpyridine complexes for OLEDs: what does the DFT/TD-DFT probe reveal?" Dalton Transactions 44, no. 18 (2015): 8529–42. http://dx.doi.org/10.1039/c4dt02917h.

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The electronic structure and spectroscopic properties of a series of rhenium(i) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods.

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Jin, Ye, Neil Qiang Su, Zehua Chen, and Weitao Yang. "Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory." Faraday Discussions 224 (2020): 9–26. http://dx.doi.org/10.1039/d0fd00102c.

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We develop expressions for electron density defined through the linear response for general density functional approximations, demonstrating results for orbital functionals and for many-body perturbation theory, and explore the connections to developments in DFT.

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Guan, Haoyue, Huimin Sun, and Xia Zhao. "Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations." International Journal of Molecular Sciences 26, no. 7 (April 1, 2025): 3262. https://doi.org/10.3390/ijms26073262.

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This review systematically examines the pivotal applications of the Density Functional Theory (DFT) in drug formulation design, emphasizing its capability to elucidate molecular interaction mechanisms through quantum mechanical calculations. By solving the Kohn–Sham equations with precision up to 0.1 kcal/mol, DFT enables accurate electronic structure reconstruction, providing theoretical guidance for optimizing drug–excipient composite systems. In solid dosage forms, DFT clarifies the electronic driving forces governing active pharmaceutical ingredient (API)–excipient co-crystallization, predicting reactive sites and guiding stability-oriented co-crystal design. For nanodelivery systems, DFT optimizes carrier surface charge distribution through van der Waals interactions and π-π stacking energy calculations, thereby enhancing targeting efficiency. Furthermore, DFT combined with solvation models (e.g., COSMO) quantitatively evaluates polar environmental effects on drug release kinetics, delivering critical thermodynamic parameters (e.g., ΔG) for controlled-release formulation development. Notably, DFT-driven co-crystal thermodynamic analysis and pH-responsive release mechanism modeling substantially reduce experimental validation cycles. While DFT faces challenges in dynamic simulations of complex solvent environments, its integration with molecular mechanics and multiscale frameworks has achieved computational breakthroughs. This work offers interdisciplinary methodology support for accelerating data-driven formulation design.

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Chen, Z. W., L. X. Chen, Z. Wen, and Q. Jiang. "Understanding electro-catalysis by using density functional theory." Physical Chemistry Chemical Physics 21, no. 43 (2019): 23782–802. http://dx.doi.org/10.1039/c9cp04430b.

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DFT calculations are indispensable for understanding the electro-catalysis through explanation of the experimental phenomena, prediction of experimental results, and guiding of the experimental investigation.

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Napiórkowska, Ewa, Łukasz Szeleszczuk, Katarzyna Milcarz, and Dariusz Maciej Pisklak. "Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates." Molecules 28, no. 22 (November 9, 2023): 7497. http://dx.doi.org/10.3390/molecules28227497.

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Thiamine hydrochloride (THCL), also known as vitamin B1, is an active pharmaceutical ingredient (API), present on the list of essential medicines developed by the WHO, which proves its importance for public health. THCL is highly hygroscopic and can occur in the form of hydrates with varying degrees of hydration, depending on the air humidity. Although experimental characterization of the THCL hydrates has been described in the literature, the questions raised in previously published works suggest that additional research and in-depth analysis of THCL dehydration behavior are still needed. Therefore, the main aim of this study was to characterize, by means of quantum chemical calculations, the behavior of thiamine hydrates and explain the previously obtained results, including changes in the NMR spectra, at the molecular level. To achieve this goal, a series of DFT (CASTEP) and DFTB (DFTB+) calculations under periodic boundary conditions have been performed, including molecular dynamics simulations and GIPAW NMR calculations. The obtained results explain the differences in the relative stability of the studied forms and changes in the spectra observed for the samples of various degrees of hydration. This work highlights the application of periodic DFT calculations in the analysis of various solid forms of APIs.

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37

Ikabata, Yasuhiro, and Hiromi Nakai. "Picture-change correction in relativistic density functional theory." Physical Chemistry Chemical Physics 23, no. 29 (2021): 15458–74. http://dx.doi.org/10.1039/d1cp01773j.

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The picture-change-corrected two-component relativistic density functional theory (PCC-2c-DFT) adopts the correctly transformed electron density, exchange–correlation potential, and two-electron operator.

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Duffy, Patrick. "Calculation of electron momentum distributions using density functional theory." Canadian Journal of Physics 74, no. 11-12 (November 1, 1996): 763–72. http://dx.doi.org/10.1139/p96-110.

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The theoretical momentum profiles (TMPs) for all the valence orbitals of the hydrides CH4, NH3, H2O, HF, SiH4, PH3, H2S, and HCl are calculated using density functional theory (DFT) methods and compared with both configuration interaction (CI) calculations of the ion-neutral overlap and available experimental data. In all cases, it is found that DFT provides, within either the local or nonlocal approximation for the exchange and correlation potential, a close match to the experimental data and the CI calculations for shape. In cases where correlation and relaxation have been observed to have little effect on the shape of the TMP, DFT provides a close match in normalized intensity to the calculated momentum distribution as well. In cases where correlation and relaxation have a pronounced effect on the magnitude of the TMP, density functional theory is shown to consistently significantly overestimate the normalized intensity as predicted by the CI calculations. Use of a nonlocal functional is an improvement in this regard.

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Arita, Ryotaro, and Ryosuke Akashi. "Development of Density Functional Theory for Plasmon-Assisted Superconductivity." Advances in Science and Technology 95 (October 2014): 186–95. http://dx.doi.org/10.4028/www.scientific.net/ast.95.186.

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A new scheme of density functional theory (DFT) for unconventional superconductivity is reviewed.To include the effect of charge fluctuations such as low-energy plasmons or excitons, we extendthe conventional formalism of superconducting DFT where the dynamical structure of the screened Coulomb interaction is neglected.We applied the present method to fcc Li under high pressure. We show that the agreement between thetheory and experiment is considerably improved. The present result indicates that plasmons cancooperate with phonons and enhance the pairing instability.

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40

Bao, Junwei Lucas, Pragya Verma, and Donald G. Truhlar. "How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?" Physical Chemistry Chemical Physics 20, no. 35 (2018): 23072–78. http://dx.doi.org/10.1039/c8cp04280b.

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The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including ionic bonds for which local density functionals yield erroneous results.

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41

Sekaran, Sajanthan, Matthieu Saubanère, and Emmanuel Fromager. "Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals." Computation 10, no. 3 (March 18, 2022): 45. http://dx.doi.org/10.3390/computation10030045.

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Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matrix embedding theory (DMET) and density-functional theory (DFT) within the simple but nontrivial one-dimensional Hubbard model. For that purpose, we use our recent reformulation of single-impurity DMET as a Householder transformed density-matrix functional embedding theory (Ht-DMFET). On the basis of well-identified density-functional approximations, a self-consistent local potential functional embedding theory (LPFET) is formulated and implemented. Combining both LPFET and DMET numerical results with our formally exact density-functional embedding theory reveals that a single statically embedded impurity can in principle describe the density-driven Mott–Hubbard transition, provided that a complementary density-functional correlation potential (which is neglected in both DMET and LPFET) exhibits a derivative discontinuity (DD) at half filling. The extension of LPFET to multiple impurities (which would enable to circumvent the modeling of DDs) and its generalization to quantum chemical Hamiltonians are left for future work.

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Samanta, Pralok K., Christian J. Burnham, and Niall J. English. "Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory." Crystals 10, no. 1 (January 16, 2020): 40. http://dx.doi.org/10.3390/cryst10010040.

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In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic stability, using high-level quantum-chemical calculations, primarily in the guise of sophisticated Density-Functional Theory (DFT) approaches. In the absence of applied pressure, ice Ih is predicted to be energetically more stable than ice Ic, and TIP4P-predicted results and ranking compare well with the results obtained from DFT calculations. However, perhaps not unexpectedly, the deviation between TIP4P- and DFT-calculated results increases with applied external pressure.

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43

Janesko, Benjamin G. "Replacing hybrid density functional theory: motivation and recent advances." Chemical Society Reviews 50, no. 15 (2021): 8470–95. http://dx.doi.org/10.1039/d0cs01074j.

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44

Gonzalez Carmona, Juan Manuel, Alexander Ruden Muñoz, Christian Barbosa, Carolina Ortega Portilla, and Federico Sequeda Osorio. "Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)." Ingeniería y Ciencia 10, no. 19 (January 2014): 145–62. http://dx.doi.org/10.17230/ingciencia.10.19.7.

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In this paper using Density Functional Theory (DFT), the principal carbonallo tropic crystalline structures (Diamond, graphite, nanotube y fullerene-C60) were simulated. The results shows diamond sp3 bonds formation between carbon atomsand low reactivity, indicating low probability of lateral compound formation and high mechanical properties. Interplanar weakness was evidentin graphite structure, which is related to solid lubrication process. Carbon-Carbon metallic bonds and polarizations at the edges of the structure were observed in Armchair Carbon Nanotube, stabilizing the system which allows the nanotube continuous growth. In fullerene C60structureaFaraday nano-gauge behavior was confirmed, together withlowprobability of interatomic polarization, indicating high structural stability. Besides Total Energy (TE) and Nuclear Repulsion Energy (NRE) values were used to perform energetic comparisons between different structures, allowing the study of electronic stability and their relationship to mechanical properties.

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Kirkpatrick, James, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika, et al. "Pushing the frontiers of density functionals by solving the fractional electron problem." Science 374, no. 6573 (December 10, 2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.

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Improving DFT with deep learning In the past 30 years, density functional theory (DFT) has emerged as the most widely used electronic structure method to predict the properties of various systems in chemistry, biology, and materials science. Despite a long history of successes, state-of-the-art DFT functionals have crucial limitations. In particular, significant systematic errors are observed for charge densities involving mobile charges and spins. Kirkpatrick et al . developed a framework to train a deep neural network on accurate chemical data and fractional electron constraints (see the Perspective by Perdew). The resulting functional outperforms traditional functionals on thorough benchmarks for main-group atoms and molecules. The present work offers a solution to a long-standing critical problem in DFT and demonstrates the success of combining DFT with the modern machine-learning methodology. —YS

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46

Muhammad, Ismail, Hamisu Ibrahim, Muhammad S. Sallau, Zaharaddeen N. Garba, and Şule Erten Ela. "Novel Fullerene-Based Dyes for Solar Cells Applications: Insights from Density Functional Theory and Time Dependent Density Functional Theory Investigations." Scientific Research Communications 5, no. 1 (January 31, 2025): 28–38. https://doi.org/10.52460/src.2025.03.

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Fullerene-based organic dyes hold significant promise for advancingsolar cell technologies due to their exceptional optoelectronic properties. This study investigates two novel fullerene-based dyes, Fullerene Dye 1 and Fullerene Dye 2 (FD1 and FD2), using Density Functional Theory (DFT)and Time-Dependent Density Functional Theory(TD-DFT)to evaluate their potential for solar cell applications. The electronic properties, including the Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and HOMO-LUMO (H-L) energy gaps, were analyzed using the B3LYP functional with a 6-31G basis set, incorporating solvation effects with dichloromethane (DCM) in the Polarizable Continuum Model (PCM). FD1 exhibited a HOMO of -5.123 eV, a LUMO of -3.458 eV, and an H-L gap of 1.665 eV, while FD2 showed a slightly larger gap of 1.807 eV with a HOMO of -5.261 eV and a LUMO of -3.454 eV. Time-dependent DFT analysis revealed maximum absorption wavelengths (𝜆max) of 997.10 nm and 995.16 nm for FD1 and FD2, respectively, with corresponding oscillator strengths of 0.0075 and 0.0048. The light-harvesting efficiencies, LHEs of FD1 and FD2 were 0.018 and 0.012, respectively. Both dyes demonstrated favorable reorganization energy, 𝜆=0.15eV, driving force for charge injection, Δ𝐺inj= 0.542eV for FD1 and 0.546 eV for FD2, and low driving force for charge recombination (Δ𝐺CR), indicating strong potential for efficient charge separation. These findings provide valuable insights into the electronic, optical, and charge transfer properties of fullerene-based dyes, with FD1 exhibiting a more balanced performance. The study highlights the potential of these dyes for enhancing the efficiencies of organic, dye-sensitized solar cells (DSSCs) and provides a foundation for future experimental validation and optimization.

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San-Fabián and Sancho-García. "Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy." Computation 7, no. 4 (November 3, 2019): 62. http://dx.doi.org/10.3390/computation7040062.

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We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions.

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TAFERGUENNIT, Manel, Noura KICHOU, and Zakia HANK. "Comparative Experimental and Theoretical Study on the Structure of Potassium 2,4-Hexadienoate: Structure-Activity Relationship." Eurasia Proceedings of Science Technology Engineering and Mathematics 23 (October 16, 2023): 69–84. http://dx.doi.org/10.55549/epstem.1361714.

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For the first time, a density functional theory (DFT) study was conducted on the structure of a well-known antibacterial agent namely potassium 2,4-Hexadienoate, in order to elucidate its vibrational, electronic and reactivity proprieties. Structure optimization was performed using three common hybrid functionals (DFT/ B3LYP-D3; DFT/ M05-2X and DFT/M06-2X) to identify the suitable functional. Geometric parameters, IR and UV-vis spectra were well reproduced when using DFT/M06-2X with 6-311(d)G+ basis set (R2 = 0.99913). The assimilation of IR frequencies has been achieved using potential energy distribution (PED)analysis at M06-2X/6-311(d) G + level. Time-dependent density functional theory (TD-DFT) and natural bond orbital (NBO) analysis were realized to identify the excited states of 2,4-Hexadienoate anion in the liquid phase, using the solute electron density solvation model (SMD). Moreover, reactive sites in the molecule were localized by molecular electrostatic potential (MEP) analysis. Highest Occupied Molecular Orbitals (HOMO), lowest Unoccupied Molecular Orbitals (LUMO) and energy gap (HOMO-LUMO gap), were used to calculate global reactivity descriptors (GRDs), according to the frontier molecular orbitals (FMO) theory, the resulting values were analyzed to explore the chemical reactivity of the molecule and elucidate the structure-activity relationship.

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Ren, Chung-Yuan, Raj Kumar Paudel, and Yia-Chung Chang. "Density Functional Theory for Buckyballs within Symmetrized Icosahedral Basis." Nanomaterials 13, no. 13 (June 23, 2023): 1912. http://dx.doi.org/10.3390/nano13131912.

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We have developed a highly efficient computation method based on density functional theory (DFT) within a set of fully symmetrized basis functions for the C60 buckyball, which possesses the icosahedral (Ih) point-group symmetry with 120 symmetry operations. We demonstrate that our approach is much more efficient than the conventional approach based on three-dimensional plane waves. When applied to the calculation of optical transitions, our method is more than one order of magnitude faster than the existing DFT package with a conventional plane-wave basis. This makes it very convenient for modeling optical and transport properties of quantum devices related to buckyball crystals. The method introduced here can be easily extended to other fullerene-like materials.

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Hu, Shunbo, Fanhao Jia, Cornelia Marinescu, Fanica Cimpoesu, Yuting Qi, Yongxue Tao, Alessandro Stroppa, and Wei Ren. "Ferroelectric polarization of hydroxyapatite from density functional theory." RSC Advances 7, no. 35 (2017): 21375–79. http://dx.doi.org/10.1039/c7ra01900a.

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The theoretical ferroelectric polarization of the low-temperature (monoclinic, P2₁) phase and the high-temperature (hexagonal, P6₃) phase of hydroxyapatite Ca₁₀(PO₄)₆(OH)₂ is calculated based on the density functional theory (DFT).

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