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Journal articles on the topic 'Density Functional Theory'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Marrazzini, Gioia, Tommaso Giovannini, Marco Scavino, Franco Egidi, Chiara Cappelli, and Henrik Koch. "Multilevel Density Functional Theory." Journal of Chemical Theory and Computation 17, no. 2 (2021): 791–803. http://dx.doi.org/10.1021/acs.jctc.0c00940.

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12

TSUNEDA, Takao. "Relativistic Density Functional Theory." Journal of Computer Chemistry, Japan 13, no. 1 (2014): 71–82. http://dx.doi.org/10.2477/jccj.2013-0013.

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13

Colò, G. "Nuclear density functional theory." Advances in Physics: X 5, no. 1 (2020): 1740061. http://dx.doi.org/10.1080/23746149.2020.1740061.

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14

Kutzelnigg, Werner. "Density-cumulant functional theory." Journal of Chemical Physics 125, no. 17 (2006): 171101. http://dx.doi.org/10.1063/1.2387955.

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15

Khein, A., and N. W. Ashcroft. "Generalized Density Functional Theory." Physical Review Letters 78, no. 17 (1997): 3346–49. http://dx.doi.org/10.1103/physrevlett.78.3346.

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16

Stoitsov, M. "Nuclear density functional theory." Physics of Particles and Nuclei 41, no. 6 (2010): 868–73. http://dx.doi.org/10.1134/s1063779610060092.

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17

Biagini, M. "Generalized density functional theory." Journal of Physics: Condensed Matter 8, no. 13 (1996): 2233–36. http://dx.doi.org/10.1088/0953-8984/8/13/014.

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18

Kaduk, Benjamin, Tim Kowalczyk, and Troy Van Voorhis. "Constrained Density Functional Theory." Chemical Reviews 112, no. 1 (2011): 321–70. http://dx.doi.org/10.1021/cr200148b.

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19

Geerlings, P., F. De Proft, and W. Langenaeker. "Conceptual Density Functional Theory." Chemical Reviews 103, no. 5 (2003): 1793–874. http://dx.doi.org/10.1021/cr990029p.

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20

Higuchi, Masahiko, and Katsuhiko Higuchi. "Pair density functional theory." Computational and Theoretical Chemistry 1003 (January 2013): 91–96. http://dx.doi.org/10.1016/j.comptc.2012.09.015.

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21

Keller, Jaime, and Eduardo Lude�a. "Density functional theory formalism." International Journal of Quantum Chemistry 32, S21 (1987): 171–80. http://dx.doi.org/10.1002/qua.560320720.

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22

Jacob, Christoph R., and Johannes Neugebauer. "Subsystem density-functional theory." Wiley Interdisciplinary Reviews: Computational Molecular Science 4, no. 4 (2014): 325–62. http://dx.doi.org/10.1002/wcms.1175.

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23

Yousefi, Ahmad, and Ariel Caticha. "Entropic Density Functional Theory." Entropy 26, no. 1 (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 s

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24

March, N. H. "Relativistic density functional theory." Journal of Molecular Structure: THEOCHEM 199 (September 1989): 75–83. http://dx.doi.org/10.1016/0166-1280(89)80043-0.

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25

Sameera, W. M. C., and Feliu Maseras. "Transition metal catalysis by density functional theory and density functional theory/molecular mechanics." Wiley Interdisciplinary Reviews: Computational Molecular Science 2, no. 3 (2012): 375–85. http://dx.doi.org/10.1002/wcms.1092.

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26

Ayers, Paul W., and Weitao Yang. "Legendre-transform functionals for spin-density-functional theory." Journal of Chemical Physics 124, no. 22 (2006): 224108. http://dx.doi.org/10.1063/1.2200884.

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27

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 (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,

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28

Naito, Tomoya, Daisuke Ohashi, and Haozhao Liang. "Improvement of functionals in density functional theory by the inverse Kohn–Sham method and density functional perturbation theory." Journal of Physics B: Atomic, Molecular and Optical Physics 52, no. 24 (2019): 245003. http://dx.doi.org/10.1088/1361-6455/ab4eef.

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29

Mejía-Rodríguez, Daniel, and Aurélien de la Lande. "Multicomponent density functional theory with density fitting." Journal of Chemical Physics 150, no. 17 (2019): 174115. http://dx.doi.org/10.1063/1.5078596.

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30

Pan, Xiao-Yin, and Viraht Sahni. "Density and physical current density functional theory." International Journal of Quantum Chemistry 110, no. 15 (2010): 2833–43. http://dx.doi.org/10.1002/qua.22862.

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31

Seifert, Gotthard, and Jan-Ole Joswig. "Density-functional tight binding-an approximate density-functional theory method." Wiley Interdisciplinary Reviews: Computational Molecular Science 2, no. 3 (2012): 456–65. http://dx.doi.org/10.1002/wcms.1094.

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32

Zhang, Dayou, Matthew R. Hermes, Laura Gagliardi, and Donald G. Truhlar. "Multiconfiguration Density-Coherence Functional Theory." Journal of Chemical Theory and Computation 17, no. 5 (2021): 2775–82. http://dx.doi.org/10.1021/acs.jctc.0c01346.

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33

Nguyen, Minh, Wenfei Li, Yangtao Li, Eran Rabani, Roi Baer, and Daniel Neuhauser. "Tempering stochastic density functional theory." Journal of Chemical Physics 155, no. 20 (2021): 204105. http://dx.doi.org/10.1063/5.0063266.

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34

Penz, Markus, and Robert van Leeuwen. "Density-functional theory on graphs." Journal of Chemical Physics 155, no. 24 (2021): 244111. http://dx.doi.org/10.1063/5.0074249.

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35

Nagy, Á., and Robert G. Parr. "Density functional theory as thermodynamics." Proceedings / Indian Academy of Sciences 106, no. 2 (1994): 217–27. http://dx.doi.org/10.1007/bf02840745.

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36

Chuev, Gennady N., Marina V. Fedotova, and Marat Valiev. "Renormalized site density functional theory." Journal of Statistical Mechanics: Theory and Experiment 2021, no. 3 (2021): 033205. http://dx.doi.org/10.1088/1742-5468/abdeb3.

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37

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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38

Garza, Jorge, and Juvencio Robles. "Density-functional-theory softness kernel." Physical Review A 47, no. 4 (1993): 2680–85. http://dx.doi.org/10.1103/physreva.47.2680.

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39

Görling, Andreas. "Symmetry in density-functional theory." Physical Review A 47, no. 4 (1993): 2783–99. http://dx.doi.org/10.1103/physreva.47.2783.

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40

Vlasov, G. V. "Non-Abelian density functional theory." Physical Review C 58, no. 4 (1998): 2581–84. http://dx.doi.org/10.1103/physrevc.58.2581.

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41

Argaman, Nathan, and Guy Makov. "Density functional theory: An introduction." American Journal of Physics 68, no. 1 (2000): 69–79. http://dx.doi.org/10.1119/1.19375.

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42

Sarry, A. M., and M. F. Sarry. "On the density functional theory." Physics of the Solid State 54, no. 6 (2012): 1315–22. http://dx.doi.org/10.1134/s1063783412060297.

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43

Söderlind, Per, A. Landa, and B. Sadigh. "Density-functional theory for plutonium." Advances in Physics 68, no. 1 (2019): 1–47. http://dx.doi.org/10.1080/00018732.2019.1599554.

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44

Burke, Kieron. "Perspective on density functional theory." Journal of Chemical Physics 136, no. 15 (2012): 150901. http://dx.doi.org/10.1063/1.4704546.

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45

Grayce, Christopher J., and Robert A. Harris. "Magnetic-field density-functional theory." Physical Review A 50, no. 4 (1994): 3089–95. http://dx.doi.org/10.1103/physreva.50.3089.

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46

Gonze, Xavier. "Adiabatic density-functional perturbation theory." Physical Review A 52, no. 2 (1995): 1096–114. http://dx.doi.org/10.1103/physreva.52.1096.

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47

Harbola, Manoj K., M. Hemanadhan, Md Shamim, and P. Samal. "Excited-state density functional theory." Journal of Physics: Conference Series 388, no. 1 (2012): 012011. http://dx.doi.org/10.1088/1742-6596/388/1/012011.

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48

Genova, Alessandro, Davide Ceresoli, and Michele Pavanello. "Periodic subsystem density-functional theory." Journal of Chemical Physics 141, no. 17 (2014): 174101. http://dx.doi.org/10.1063/1.4897559.

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49

Mi, Wenhui, and Michele Pavanello. "Nonlocal Subsystem Density Functional Theory." Journal of Physical Chemistry Letters 11, no. 1 (2019): 272–79. http://dx.doi.org/10.1021/acs.jpclett.9b03281.

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50

Li Manni, Giovanni, Rebecca K. Carlson, Sijie Luo, et al. "Multiconfiguration Pair-Density Functional Theory." Journal of Chemical Theory and Computation 10, no. 9 (2014): 3669–80. http://dx.doi.org/10.1021/ct500483t.

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