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Journal articles on the topic 'Density Functional Theory'

Author: Grafiati

Published: 4 June 2021

Last updated: 22 June 2024

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1

Ziesche, Paul. "Pair density functional theory — a generalized density functional theory." Physics Letters A 195, no. 3-4 (December 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 (March 10, 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 (October 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 (August 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 (February 24, 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 (April 20, 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 pair-density functional theory (MC-PDFT) overcomes both obstacles, the second by calculating the quantum mechanical part of the electronic energy entirely by a functional, and the first by using a functional of the total density and the on-top pair density rather than the spin densities. This allows one to calculate the energy of strongly correlated systems efficiently with a pair-density functional and a suitable multiconfigurational reference function. This article reviews MC-PDFT and related background information.

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8

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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9

Bader, Richard F. W. "The density in density functional theory." Journal of Molecular Structure: THEOCHEM 943, no. 1-3 (March 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 (February 25, 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 (January 15, 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 (January 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 (November 7, 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 (April 28, 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 (November 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 (March 25, 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 (November 11, 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 (May 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 (March 12, 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 (July 2014): 325–62. http://dx.doi.org/10.1002/wcms.1175.

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23

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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24

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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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 (January 17, 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 (June 14, 2006): 224108. http://dx.doi.org/10.1063/1.2200884.

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27

Mejía-Rodríguez, Daniel, and Aurélien de la Lande. "Multicomponent density functional theory with density fitting." Journal of Chemical Physics 150, no. 17 (May 7, 2019): 174115. http://dx.doi.org/10.1063/1.5078596.

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28

Pan, Xiao-Yin, and Viraht Sahni. "Density and physical current density functional theory." International Journal of Quantum Chemistry 110, no. 15 (August 17, 2010): 2833–43. http://dx.doi.org/10.1002/qua.22862.

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29

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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30

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 (November 19, 2019): 245003. http://dx.doi.org/10.1088/1361-6455/ab4eef.

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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 (January 25, 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 (April 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 (November 28, 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 (December 28, 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 (April 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 (March 1, 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 (April 1, 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 (April 1, 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 (October 1, 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 (January 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 (June 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 (January 2, 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 (April 17, 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 (October 1, 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 (August 1, 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 (November 5, 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 (November 7, 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 (December 10, 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, Dongxia Ma, Jeppe Olsen, Donald G. Truhlar, and Laura Gagliardi. "Multiconfiguration Pair-Density Functional Theory." Journal of Chemical Theory and Computation 10, no. 9 (August 5, 2014): 3669–80. http://dx.doi.org/10.1021/ct500483t.

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