References analysis of the Wikipedia article "Density functional theory" in the English version

arxiv.org

Assadi, M. H. N.; et al. (2013). "Theoretical study on copper's energetics and magnetism in TiO₂ polymorphs". Journal of Applied Physics. 113 (23): 233913–233913–5. arXiv:1304.1854. Bibcode:2013JAP...113w3913A. doi:10.1063/1.4811539. S2CID 94599250.

Hanaor, D. A. H.; Assadi, M. H. N.; Li, S.; Yu, A.; Sorrell, C. C. (2012). "Ab initio study of phase stability in doped TiO₂". Computational Mechanics. 50 (2): 185–194. arXiv:1210.7555. Bibcode:2012CompM..50..185H. doi:10.1007/s00466-012-0728-4. S2CID 95958719.

Nagai, Ryo; Akashi, Ryosuke; Sugino, Osamu (May 5, 2020). "Completing density functional theory by machine learning hidden messages from molecules". npj Computational Materials. 6: 43. arXiv:1903.00238. Bibcode:2020npjCM...6...43N. doi:10.1038/s41524-020-0310-0.

Schutt, KT; Arbabzadah, F; Chmiela, S; Muller, KR; Tkatchenko, A (2017). "Quantum-chemical insights from deep tensor neural networks". Nature Communications. 8: 13890. arXiv:1609.08259. Bibcode:2017NatCo...813890S. doi:10.1038/ncomms13890. PMC 5228054. PMID 28067221.

Kocer, Emir; Ko, Tsz Wai; Behler, Jorg (2022). "Neural Network Potentials: A Concise Overview of Methods". Annual Review of Physical Chemistry. 73: 163–86. arXiv:2107.03727. Bibcode:2022ARPC...73..163K. doi:10.1146/annurev-physchem-082720-034254. PMID 34982580.

Takamoto, So; Shinagawa, Chikashi; Motoki, Daisuke; Nakago, Kosuke (May 30, 2022). "Towards universal neural network potential for material discovery applicable to arbitrary combinations of 45 elements". Nature Communications. 13: 2991. arXiv:2106.14583. Bibcode:2022NatCo..13.2991T. doi:10.1038/s41467-022-30687-9.

te Vrugt, Michael; Löwen, Hartmut; Wittkowski, Raphael (2020). "Classical dynamical density functional theory: from fundamentals to applications". Advances in Physics. 69 (2): 121–247. arXiv:2009.07977. Bibcode:2020AdPhy..69..121T. doi:10.1080/00018732.2020.1854965. S2CID 221761300.

doi.org

Van Mourik, Tanja; Gdanitz, Robert J. (2002). "A critical note on density functional theory studies on rare-gas dimers". Journal of Chemical Physics. 116 (22): 9620–9623. Bibcode:2002JChPh.116.9620V. doi:10.1063/1.1476010.

Vondrášek, Jiří; Bendová, Lada; Klusák, Vojtěch; Hobza, Pavel (2005). "Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations". Journal of the American Chemical Society. 127 (8): 2615–2619. doi:10.1021/ja044607h. PMID 15725017.

Grimme, Stefan (2006). "Semiempirical hybrid density functional with perturbative second-order correlation". Journal of Chemical Physics. 124 (3): 034108. Bibcode:2006JChPh.124c4108G. doi:10.1063/1.2148954. PMID 16438568. S2CID 28234414.

Zimmerli, Urs; Parrinello, Michele; Koumoutsakos, Petros (2004). "Dispersion corrections to density functionals for water aromatic interactions". Journal of Chemical Physics. 120 (6): 2693–2699. Bibcode:2004JChPh.120.2693Z. doi:10.1063/1.1637034. PMID 15268413. S2CID 20826940.

Grimme, Stefan (2004). "Accurate description of van der Waals complexes by density functional theory including empirical corrections". Journal of Computational Chemistry. 25 (12): 1463–1473. doi:10.1002/jcc.20078. PMID 15224390. S2CID 6968902.

Jurečka, P.; Černý, J.; Hobza, P.; Salahub, D. R. (2006). "Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations". Journal of Computational Chemistry. 28 (2): 555–569. doi:10.1002/jcc.20570. PMID 17186489. S2CID 7837488.

Von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula; Sebastiani, Daniel (2004). "Optimization of effective atom centered potentials for London dispersion forces in density functional theory" (PDF). Physical Review Letters. 93 (15): 153004. Bibcode:2004PhRvL..93o3004V. doi:10.1103/PhysRevLett.93.153004. PMID 15524874.

Tkatchenko, Alexandre; Scheffler, Matthias (2009). "Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data". Physical Review Letters. 102 (7): 073005. Bibcode:2009PhRvL.102g3005T. doi:10.1103/PhysRevLett.102.073005. hdl:11858/00-001M-0000-0010-F9F2-D. PMID 19257665.

Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei; Perdew, John P.; Lyssenko, Konstantin A. (2017-01-05). "Density functional theory is straying from the path toward the exact functional". Science. 355 (6320): 49–52. Bibcode:2017Sci...355...49M. doi:10.1126/science.aah5975. ISSN 0036-8075. PMID 28059761. S2CID 206652408.

Jiang, Hong (2013-04-07). "Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation". The Journal of Chemical Physics. 138 (13): 134115. Bibcode:2013JChPh.138m4115J. doi:10.1063/1.4798706. ISSN 0021-9606. PMID 23574216.

Bagayoko, Diola (December 2014). "Understanding density functional theory (DFT) and completing it in practice". AIP Advances. 4 (12): 127104. Bibcode:2014AIPA....4l7104B. doi:10.1063/1.4903408. ISSN 2158-3226.

Hohenberg, Pierre; Walter, Kohn (1964). "Inhomogeneous electron gas". Physical Review. 136 (3B): B864–B871. Bibcode:1964PhRv..136..864H. doi:10.1103/PhysRev.136.B864.

Levy, Mel (1979). "Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem". Proceedings of the National Academy of Sciences. 76 (12): 6062–6065. Bibcode:1979PNAS...76.6062L. doi:10.1073/pnas.76.12.6062. PMC 411802. PMID 16592733.

Vignale, G.; Rasolt, Mark (1987). "Density-functional theory in strong magnetic fields". Physical Review Letters. 59 (20): 2360–2363. Bibcode:1987PhRvL..59.2360V. doi:10.1103/PhysRevLett.59.2360. PMID 10035523.

Kohn, W.; Sham, L. J. (1965). "Self-consistent equations including exchange and correlation effects". Physical Review. 140 (4A): A1133–A1138. Bibcode:1965PhRv..140.1133K. doi:10.1103/PhysRev.140.A1133.

Brack, M. (1983). "Virial theorems for relativistic spin-1/2 and spin-0 particles" (PDF). Physical Review D. 27 (8): 1950. Bibcode:1983PhRvD..27.1950B. doi:10.1103/physrevd.27.1950.

Burke, Kieron; Wagner, Lucas O. (2013). "DFT in a nutshell". International Journal of Quantum Chemistry. 113 (2): 96. doi:10.1002/qua.24259.

Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin; Staroverov, Viktor N.; Scuseria, Gustavo; Csonka, Gábor I. (2005). "Prescriptions for the design and selection of density functional approximations: More constraint satisfaction with fewer fits". Journal of Chemical Physics. 123 (6): 062201. Bibcode:2005JChPh.123f2201P. doi:10.1063/1.1904565. PMID 16122287. S2CID 13097889.

Chachiyo, Teepanis (2016). "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities". Journal of Chemical Physics. 145 (2): 021101. Bibcode:2016JChPh.145b1101C. doi:10.1063/1.4958669. PMID 27421388.

Fitzgerald, Richard J. (2016). "A simpler ingredient for a complex calculation". Physics Today. 69 (9): 20. Bibcode:2016PhT....69i..20F. doi:10.1063/PT.3.3288.

Jitropas, Ukrit; Hsu, Chung-Hao (2017). "Study of the first-principles correlation functional in the calculation of silicon phonon dispersion curves". Japanese Journal of Applied Physics. 56 (7): 070313. Bibcode:2017JaJAP..56g0313J. doi:10.7567/JJAP.56.070313. S2CID 125270241.

Becke, Axel D. (2014-05-14). "Perspective: Fifty years of density-functional theory in chemical physics". The Journal of Chemical Physics. 140 (18): A301. Bibcode:2014JChPh.140rA301B. doi:10.1063/1.4869598. ISSN 0021-9606. PMID 24832308. S2CID 33556753.

Perdew, John P.; Chevary, J. A.; Vosko, S. H.; Jackson, Koblar A.; Pederson, Mark R.; Singh, D. J.; Fiolhais, Carlos (1992). "Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation". Physical Review B. 46 (11): 6671–6687. Bibcode:1992PhRvB..46.6671P. doi:10.1103/physrevb.46.6671. hdl:10316/2535. PMID 10002368. S2CID 34913010.

Becke, Axel D. (1988). "Density-functional exchange-energy approximation with correct asymptotic behavior". Physical Review A. 38 (6): 3098–3100. Bibcode:1988PhRvA..38.3098B. doi:10.1103/physreva.38.3098. PMID 9900728.

Langreth, David C.; Mehl, M. J. (1983). "Beyond the local-density approximation in calculations of ground-state electronic properties". Physical Review B. 28 (4): 1809. Bibcode:1983PhRvB..28.1809L. doi:10.1103/physrevb.28.1809.

Grayce, Christopher; Harris, Robert (1994). "Magnetic-field density-functional theory". Physical Review A. 50 (4): 3089–3095. Bibcode:1994PhRvA..50.3089G. doi:10.1103/PhysRevA.50.3089. PMID 9911249.

Segall, M. D.; Lindan, P. J. (2002). "First-principles simulation: ideas, illustrations and the CASTEP code". Journal of Physics: Condensed Matter. 14 (11): 2717. Bibcode:2002JPCM...14.2717S. CiteSeerX 10.1.1.467.6857. doi:10.1088/0953-8984/14/11/301. S2CID 250828366.

Soleymanabadi, Hamed; Rastegar, Somayeh F. (2014-01-01). "Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets". Journal of Molecular Modeling. 20 (9): 2439. doi:10.1007/s00894-014-2439-6. PMID 25201451. S2CID 26745531.

Soleymanabadi, Hamed; Rastegar, Somayeh F. (2013-01-01). "DFT studies of acrolein molecule adsorption on pristine and Al-doped graphenes". Journal of Molecular Modeling. 19 (9): 3733–3740. doi:10.1007/s00894-013-1898-5. PMID 23793719. S2CID 41375235.

Music, D.; Geyer, R. W.; Schneider, J. M. (2016). "Recent progress and new directions in density functional theory based design of hard coatings". Surface & Coatings Technology. 286: 178–190. doi:10.1016/j.surfcoat.2015.12.021.

von Weizsäcker, C. F. (1935). "Zur Theorie der Kernmassen" [On the theory of nuclear masses]. Zeitschrift für Physik (in German). 96 (7–8): 431–458. Bibcode:1935ZPhy...96..431W. doi:10.1007/BF01337700. S2CID 118231854.

Topp, William C.; Hopfield, John J. (1973-02-15). "Chemically Motivated Pseudopotential for Sodium". Physical Review B. 7 (4): 1295–1303. Bibcode:1973PhRvB...7.1295T. doi:10.1103/PhysRevB.7.1295.

Michelini, M. C.; Pis Diez, R.; Jubert, A. H. (25 June 1998). "A Density Functional Study of Small Nickel Clusters". International Journal of Quantum Chemistry. 70 (4–5): 694. doi:10.1002/(SICI)1097-461X(1998)70:4/5<693::AID-QUA15>3.0.CO;2-3.

Evans, Robert (1979). "The nature of the liquid-vapor interface and other topics in the statistical mechanics of non-uniform classical fluids". Advances in Physics. 281 (2): 143–200. Bibcode:1979AdPhy..28..143E. doi:10.1080/00018737900101365.

Evans, Robert; Oettel, Martin; Roth, Roland; Kahl, Gerhard (2016). "New developments in classical density functional theory". Journal of Physics: Condensed Matter. 28 (24): 240401. Bibcode:2016JPCM...28x0401E. doi:10.1088/0953-8984/28/24/240401. ISSN 0953-8984. PMID 27115564.

Singh, Yaswant (1991). "Density Functional Theory of Freezing and Properties of the ordered Phase". Physics Reports. 207 (6): 351–444. Bibcode:1991PhR...207..351S. doi:10.1016/0370-1573(91)90097-6.

Wu, Jianzhong (2006). "Density Functional Theory for chemical engineering:from capillarity to soft materials". AIChE Journal. 52 (3): 1169–1193. Bibcode:2006AIChE..52.1169W. doi:10.1002/aic.10713.

Gelb, Lev D.; Gubbins, K. E.; Radhakrishnan, R.; Sliwinska-Bartkowiak, M. (1999). "Phase separation in confined systemss". Reports on Progress in Physics. 62 (12): 1573–1659. Bibcode:1999RPPh...62.1573G. doi:10.1088/0034-4885/62/12/201. S2CID 9282112.

Lebowitz, J. L.; Percus, J. K. (1963). "Statistical Thermodynamics of Non-uniform Fluids". Journal of Mathematical Physics. 4 (1): 116–123. Bibcode:1963JMP.....4..116L. doi:10.1063/1.1703877.

Löwen, Hartmut (1994). "Melting, freezing and colloidal suspensions". Physics Reports. 237 (5): 241–324. Bibcode:1994PhR...237..249L. doi:10.1016/0370-1573(94)90017-5.

harvard.edu

ui.adsabs.harvard.edu

Hohenberg, Pierre; Walter, Kohn (1964). "Inhomogeneous electron gas". Physical Review. 136 (3B): B864–B871. Bibcode:1964PhRv..136..864H. doi:10.1103/PhysRev.136.B864.

Brack, M. (1983). "Virial theorems for relativistic spin-1/2 and spin-0 particles" (PDF). Physical Review D. 27 (8): 1950. Bibcode:1983PhRvD..27.1950B. doi:10.1103/physrevd.27.1950.

Fitzgerald, Richard J. (2016). "A simpler ingredient for a complex calculation". Physics Today. 69 (9): 20. Bibcode:2016PhT....69i..20F. doi:10.1063/PT.3.3288.

Topp, William C.; Hopfield, John J. (1973-02-15). "Chemically Motivated Pseudopotential for Sodium". Physical Review B. 7 (4): 1295–1303. Bibcode:1973PhRvB...7.1295T. doi:10.1103/PhysRevB.7.1295.

Ornstein, L. S.; Zernike, F. (1914). "Accidental deviations of density and opalescence at the critical point of a single substance" (PDF). Royal Netherlands Academy of Arts and Sciences (KNAW). Proceedings. 17: 793–806. Bibcode:1914KNAB...17..793.

Lebowitz, J. L.; Percus, J. K. (1963). "Statistical Thermodynamics of Non-uniform Fluids". Journal of Mathematical Physics. 4 (1): 116–123. Bibcode:1963JMP.....4..116L. doi:10.1063/1.1703877.

Löwen, Hartmut (1994). "Melting, freezing and colloidal suspensions". Physics Reports. 237 (5): 241–324. Bibcode:1994PhR...237..249L. doi:10.1016/0370-1573(94)90017-5.

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Density functional theory (English Wikipedia)

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