密度汎関数理論
(DFT法 から転送)
出典: フリー百科事典『ウィキペディア（Wikipedia）』 (2023/06/02 01:28 UTC 版)
密度汎関数理論（みつどはんかんすうりろん、英: density functional theory、略称: DFT）は電子系のエネルギーなどの物性を電子密度から計算することが可能であるとする理論である。また密度汎関数法（みつどはんかんすうほう）は密度汎関数理論に基づく電子状態計算法である。
- ^ Hohenberg, Pierre; Walter Kohn (1964). “Inhomogeneous electron gas”. Phys. Rev. 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”. Proc. Natl. Acad. Sci. USA 76 (12): 6062–6065. Bibcode: 1979PNAS...76.6062L. doi:10.1073/pnas.76.12.6062.
- ^ Vignale, G.; Mark Rasolt (1987). “Density-functional theory in strong magnetic fields”. Phys. Rev. Lett. 59 (20): 2360–2363. Bibcode: 1987PhRvL..59.2360V. doi:10.1103/PhysRevLett.59.2360. PMID 10035523.
- ^ a b c 高橋 英明「連載: QM/MM 法と溶液の理論の融合による凝縮系の化学過程の自由エネルギー計算 (18) —凝縮系の第一原理計算の方法論について—」『アンサンブル』第16巻第1号、2014年、51–54頁、doi:10.11436/mssj.16.51。
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.; Scuseria, Gustavo E. (2003). “Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids”. Physical Review Letters 91 (14). doi:10.1103/PhysRevLett.91.146401. PMID 14611541.
[続きの解説]
「密度汎関数理論」の続きの解説一覧
- DFT法のページへのリンク
