Relevant bibliographies by topics / Density Functional Theory

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Density Functional Theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 July 2025

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Journal articles on the topic "Density Functional Theory"

1

Ziesche, Paul. "Pair density functional theory — a generalized density functional theory." Physics Letters A 195, no. 3-4 (1994): 213–20. http://dx.doi.org/10.1016/0375-9601(94)90155-4.

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DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY." International Journal of Modern Physics B 13, no. 05n06 (1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.

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A brief summary is given of electronic density functional theory, including recent developments: generalized gradient methods, hybrid functionals, time dependent density functionals and excited states, van der Waals energy functionals.
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Ghouri, Mohammed M., Saurabh Singh, and B. Ramachandran. "Scaled Density Functional Theory Correlation Functionals†." Journal of Physical Chemistry A 111, no. 41 (2007): 10390–99. http://dx.doi.org/10.1021/jp0728353.

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Brink, D. M. "Density functional theory." Nuclear Physics News 12, no. 4 (2002): 27–32. http://dx.doi.org/10.1080/10506890208232107.

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Chermette, H. "Density functional theory." Coordination Chemistry Reviews 178-180 (December 1998): 699–721. http://dx.doi.org/10.1016/s0010-8545(98)00179-9.

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Orio, Maylis, Dimitrios A. Pantazis, and Frank Neese. "Density functional theory." Photosynthesis Research 102, no. 2-3 (2009): 443–53. http://dx.doi.org/10.1007/s11120-009-9404-8.

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Sharma, Prachi, Jie J. Bao, Donald G. Truhlar, and Laura Gagliardi. "Multiconfiguration Pair-Density Functional Theory." Annual Review of Physical Chemistry 72, no. 1 (2021): 541–64. http://dx.doi.org/10.1146/annurev-physchem-090419-043839.

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Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as a zero-order function, than for weakly correlated systems, and available functionals of the spin densities do not accurately predict energies for many strongly correlated systems when one uses multiconfigurational wave functions with spin symmetry. Furthermore, adding a correlation functional to a multiconfigurational reference energy can lead to double counting of electron correlation. Multiconfiguration p
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Geerlings, Paul. "From Density Functional Theory to Conceptual Density Functional Theory and Biosystems." Pharmaceuticals 15, no. 9 (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 ext
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Bader, Richard F. W. "The density in density functional theory." Journal of Molecular Structure: THEOCHEM 943, no. 1-3 (2010): 2–18. http://dx.doi.org/10.1016/j.theochem.2009.10.022.

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March, N. H. "Density functional theory via density matrices." International Journal of Quantum Chemistry 56, S29 (1995): 137–44. http://dx.doi.org/10.1002/qua.560560814.

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Dissertations / Theses on the topic "Density Functional Theory"

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Helbig, Nicole. "Orbital functionals in density-matrix- and current-density-functional theory." [S.l.] : [s.n.], 2006. http://www.diss.fu-berlin.de/2006/442/index.html.

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Schweigert, Igor Vitalyevich. "Ab initio Density Functional Theory." [Gainesville, Fla.] : University of Florida, 2005. http://purl.fcla.edu/fcla/etd/UFE0011614.

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Laming, Gregory John. "Density functional theory for molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.

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Chan, G. K. L. "Aspects of density functional theory." Thesis, University of Cambridge, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597413.

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The first part of our work, we describe investigations into the formal and conceptual aspects of density functional theory. These have been in four main areas. The first, is the theory of the derivative discontinuity, where we extended the theory to density matrix functionals, and carried out calculations of the effects of the discontinuity. Our second investigation concerned a new channel concept, namely, the shape and local chemical potentials. These describe the electron donating or accepting power of a density fragment. We demonstrated in simple model systems, that chemical features such a
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Esplugas, Ricardo Oliveira. "Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes." Thesis, University of Sussex, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496931.

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A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
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Taga, Adrian. "Materials Engineering Using Density Functional Theory." Doctoral thesis, KTH, Materials Science and Engineering, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3809.

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<p>This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. The intricatebulk crystal structure of γ-alumina has been investigated.An improved embedded cluster method is developed and applied tostudy the geometric and electronic structures and opticalabsorption energies of neutral and positively charged oxygenvacancies
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Kaduk, Benjamin James. "Constrained Density-Functional Theory--Configuration Interaction." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73175.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2012.<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Cataloged from student-submitted PDF version of thesis.<br>Includes bibliographical references (p. 117-136).<br>In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improv
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Watson, Mark Adrian. "Density-functional theory and molecular properties." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615929.

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Schenk, Stefan. "Density functional theory on a lattice." kostenfrei, 2009. http://d-nb.info/998385956/34.

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Yasuda, Koji. "Correlation energy functional in the density-matrix functional theory." American Physical Society, 2001. http://hdl.handle.net/2237/8742.

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Books on the topic "Density Functional Theory"

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Ramasami, Ponnadurai, ed. Density Functional Theory. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.

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Dreizler, Reiner M., and Eberhard K. U. Gross. Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5.

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Gross, Eberhard K. U., and Reiner M. Dreizler, eds. Density Functional Theory. Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0.

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Engel, Eberhard, and Reiner M. Dreizler. Density Functional Theory. Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7.

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F, Nalewajski R., ed. Density functional theory. Springer, 1996.

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Gross, E. K. U. 1953-, Dreizler Reiner M, North Atlantic Treaty Organization. Scientific Affairs Division., and NATO Advanced Study Institute on Density Functional Theory (1993 : Il Ciocco, Italy), eds. Density functional theory. Plenum Press, 1995.

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Gross, Eberhard K. U. Density Functional Theory. Springer US, 1995.

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Cancès, Eric, and Gero Friesecke, eds. Density Functional Theory. Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22340-2.

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Petkov, I. Zh. Nuclear density functional theory. Clarendon Press, 1991.

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Sahni, Viraht. Quantal Density Functional Theory. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.

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Book chapters on the topic "Density Functional Theory"

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Lewin, Mathieu, Elliott H. Lieb, and Robert Seiringer. "Universal Functionals in Density Functional Theory." In Density Functional Theory. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-22340-2_3.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Many-Body Perturbation Theory." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_6.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Introduction." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_1.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Basic Formalism for Stationary Non-Relativistic Systems." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_2.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Extensions." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_3.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "The Kohn-Sham Scheme." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_4.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Explicit Functionals I: Kinetic and Exchange Energy Functionals Derived from the One-Particle Density Matrix." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_5.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Explicit Functionals II: The Local Density Approximation and Beyond." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_7.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Density Functional Theory of Relativistic Systems." In Density Functional Theory. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_8.

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Chowdhury, Suman, and Debnarayan Jana. "1. Optical properties of monolayer BeC under an external electric field: A DFT approach." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-001.

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Conference papers on the topic "Density Functional Theory"

1

Colo, Gianluca, Francesco Marino, Carlo Barbieri, Alessandro Lovato, and Francesco Pederiva. "Nuclear Density Functional Theory (DFT): perspectives and ab initio-based functionals." In 10th International Conference on Quarks and Nuclear Physics. Sissa Medialab, 2025. https://doi.org/10.22323/1.465.0200.

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Wallace, Sonjae, Lou Massa, Scott Ramsey, and Samuel G. Lambrakos. "IR absorption spectra for explosives using density functional theory." In Signal Processing, Sensor/Information Fusion, and Target Recognition XXXIV, edited by Lynne L. Grewe, Erik P. Blasch, and Ivan Kadar. SPIE, 2025. https://doi.org/10.1117/12.3045759.

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Partoens, Bart. "Density functional theory approach to artificial molecules." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390183.

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Tsuneda, Takao. "A multiconfigurational density functional theory." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771841.

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Mintmire, J. W. "Density-functional simulations of carbon nanotubes." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390181.

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Sachdeva, Ritika, Prabhjot Kaur, V. P. Singh, and G. S. S. Saini. "Density functional theory studies of etoricoxib." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946581.

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Ladik, János. "Correlation corrected Hartree-Fock and density functional computations on nucleotide base stacks." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390184.

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Louie, Steven G. "Ab initio study of optical excitations: Role of electron-hole interaction." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390185.

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Martins, José Luı́s. "Monte Carlo simulations with first-principles energies." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390186.

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Gross, E. K. U. "Calculating the critical temperature of superconductors from first principles." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390187.

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Reports on the topic "Density Functional Theory"

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Salsbury Jr., Freddie. Magnetic fields and density functional theory. Office of Scientific and Technical Information (OSTI), 1999. http://dx.doi.org/10.2172/753893.

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Wu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1244653.

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Feinblum, David V., Daniel Burrill, Charles Edward Starrett, and Marc Robert Joseph Charest. Simulating Warm Dense Matter using Density Functional Theory. Office of Scientific and Technical Information (OSTI), 2015. http://dx.doi.org/10.2172/1209460.

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Ringnalda, Murco N. Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory. Defense Technical Information Center, 1997. http://dx.doi.org/10.21236/ada329569.

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Burke, Kieron. Density Functional Theory with Dissipation: Transport through Single Molecules. Office of Scientific and Technical Information (OSTI), 2012. http://dx.doi.org/10.2172/1039302.

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Mattsson, Ann Elisabet, Normand Arthur Modine, Michael Paul Desjarlais, Richard Partain Muller, Mark P. Sears, and Alan Francis Wright. Beyond the local density approximation : improving density functional theory for high energy density physics applications. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/976954.

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Desjarlais, Michael Paul, and Thomas Kjell Rene Mattsson. High energy-density water: density functional theory calculations of structure and electrical conductivity. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/902882.

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Pachter, Ruth, Kiet A. Nguyen, and Paul N. Day. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). Defense Technical Information Center, 2014. http://dx.doi.org/10.21236/ada609687.

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Huang, L., S. G. Lambrakos, N. Bernstein, A. Shabaev, and L. Massa. Absorption Spectra of Water Clusters Calculated Using Density Functional Theory. Defense Technical Information Center, 2013. http://dx.doi.org/10.21236/ada587440.

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Rudin, Sven. Correct symmetry in density functional theory calculations of δ-Pu. Office of Scientific and Technical Information (OSTI), 2023. http://dx.doi.org/10.2172/1962766.

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