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

Author: Grafiati

Published: 4 June 2021

Last updated: 8 June 2024

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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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3

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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6

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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7

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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8

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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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

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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14

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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15

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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16

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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17

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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18

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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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

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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21

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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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

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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24

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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25

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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26

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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27

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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28

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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29

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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30

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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31

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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32

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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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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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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36

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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37

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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38

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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39

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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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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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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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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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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Palos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (March 2023): 011301. http://dx.doi.org/10.1063/5.0129613.

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Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) interactions is in order, are often unsatisfactory or partially missing in DFT models of water. In this review, we discuss the modeling of water and aqueous systems based on DFT and provide a comprehensive description of a general theoretical/computational framework for the development of data-driven many-body potentials from DFT reference data. This framework, coined MB-DFT, readily enables efficient many-body molecular dynamics (MD) simulations of small molecules, in both gas and condensed phases, while preserving the accuracy of the underlying DFT model. Theoretical considerations are emphasized, including the role that the delocalization error plays in MB-DFT potentials of water and the possibility to elevate DFT and MB-DFT to near-chemical-accuracy through a density-corrected formalism. The development of the MB-DFT framework is described in detail, along with its application in MB-MD simulations and recent extension to the modeling of reactive processes in solution within a quantum mechanics/MB molecular mechanics (QM/MB-MM) scheme, using water as a prototypical solvent. Finally, we identify open challenges and discuss future directions for MB-DFT and QM/MB-MM simulations in condensed phases.

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Huang, Bing, Guido Falk von Rudorff, and O. Anatole von Lilienfeld. "The central role of density functional theory in the AI age." Science 381, no. 6654 (July 14, 2023): 170–75. http://dx.doi.org/10.1126/science.abn3445.

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Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model developments, which have relied heavily on DFT for synthetic data generation and for the design of model architectures. The general relevance of these developments is placed in a broader context for chemical and materials sciences. DFT-based ML models have reached high efficiency, accuracy, scalability, and transferability and pave the way to the routine use of successful experimental planning software within self-driving laboratories.

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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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Söderlind, Per, Aurélien Perron, Emily E. Moore, Alexander Landa, and Tae Wook Heo. "Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory." Applied Sciences 10, no. 11 (June 5, 2020): 3914. http://dx.doi.org/10.3390/app10113914.

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Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

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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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Windom, Zachary W., Ajith Perera, and Rodney J. Bartlett. "Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory." Journal of Chemical Physics 156, no. 9 (March 7, 2022): 094107. http://dx.doi.org/10.1063/5.0069928.

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Significant effort has been devoted to benchmarking isotropic hyperfine coupling constants for both wavefunction and density-based approaches in recent years, as accurate theoretical predictions aid the fitting of experimental model Hamiltonians. However, literature examining the predictive quality of a Density Functional Theory (DFT) functional abiding by the Bartlett IP condition is absent. In an attempt to rectify this, we report isotropic hyperfine coupling constant predictions of 24 commonly used DFT functionals on a total of 56 radicals, with the intent of exploring the successes and failures of the Quantum Theory Project (QTP) line of DFT functionals (i.e., CAM-QTP00, CAM-QTP01, CAM-QTP02, and QTP17) for this property. Included in this benchmark study are both small and large organic radicals as well as transition metal complexes, all of which have been studied to some extent in prior work. Subsequent coupled-cluster singles and doubles (CCSD) and CCSD withperturbative triples [CCSD(T)] calculations on small and large organic radicals show modest improvement as compared to prior work and offer an additional avenue for evaluation of DFT functional performance. We find that the QTP17 and CAM-QTP00 functionals consistently underperform, despite being parameterized to satisfy an IP eigenvalue condition primarily focused on inner shell electrons. On the other hand, the CAM-QTP01 functional is the most accurate functional in both organic radical datasets. Furthermore, both CAM-QTP01 and CAM-QTP02 are the most accurate functionals tested on the transition metal dataset. A significant portion of functionals were found to have comparable errors (within 5–15 MHz), but the hybrid class of DFT functionals maintains a consistently optimal balance between accuracy and precision across all datasets.

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