메뉴 건너뛰기




Volumn 136, Issue 15, 2012, Pages

Perspective on density functional theory

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; DENSITY FUNCTIONAL THEORIES (DFT); RECENT PROGRESS; STRONGLY CORRELATED SYSTEMS;

EID: 84860123425     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4704546     Document Type: Article
Times cited : (1563)

References (142)
  • 1
    • 77949738108 scopus 로고    scopus 로고
    • 10.1063/1.3369628
    • C. D. Sherrill, J. Chem. Phys. 132, 110902 (2010). 10.1063/1.3369628
    • (2010) J. Chem. Phys. , vol.132 , pp. 110902
    • Sherrill, C.D.1
  • 4
    • 82755161209 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.84.205446
    • Y. Mo, S. P. Ong, and G. Ceder, Phys. Rev. B 84, 205446 (2011). 10.1103/PhysRevB.84.205446
    • (2011) Phys. Rev. B , vol.84 , pp. 205446
    • Mo, Y.1    Ong, S.P.2    Ceder, G.3
  • 5
    • 0033235339 scopus 로고    scopus 로고
    • 10.1103/RevModPhys.71.1253
    • W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). 10.1103/RevModPhys.71.1253
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1253
    • Kohn, W.1
  • 6
    • 0033235336 scopus 로고    scopus 로고
    • 10.1103/RevModPhys.71.1267
    • J. A. Pople, Rev. Mod. Phys. 71, 1267 (1999). 10.1103/RevModPhys.71.1267
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1267
    • Pople, J.A.1
  • 7
    • 0000189651 scopus 로고
    • 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 9
    • 4243943295 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.77.3865, Phys. Rev. Lett. 78, 1396(E) (1997). 10.1103/PhysRevLett.78.1396
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997). 10.1103/PhysRevLett.78.1396
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3    Perdew, J.P.4    Burke, K.5    Ernzerhof, M.6
  • 14
    • 84860162358 scopus 로고    scopus 로고
    • ABC of DFT, see.
    • K. Burke, ABC of DFT, see http://dft.uci.edu/.
    • Burke, K.1
  • 15
    • 84860141828 scopus 로고    scopus 로고
    • DFT in a Nutshell, see.
    • K. Burke and L. Wagner, DFT in a Nutshell, see http://dft.uci.edu/ (2011).
    • (2011)
    • Burke, K.1    Wagner, L.2
  • 16
    • 5444237332 scopus 로고
    • 10.1088/0022-3719/5/13/012
    • U. Barth and L. Hedin, J. Phys. C 5, 1629 (1972). 10.1088/0022-3719/5/13/ 012
    • (1972) J. Phys. C , vol.5 , pp. 1629
    • Barth, U.1    Hedin, L.2
  • 20
    • 33846410438 scopus 로고
    • 10.1103/PhysRev.81.385
    • J. C. Slater, Phys. Rev. 81, 385 (1951). 10.1103/PhysRev.81.385
    • (1951) Phys. Rev. , vol.81 , pp. 385
    • Slater, J.C.1
  • 22
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 23
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 25
    • 5944261746 scopus 로고
    • 10.1103/PhysRevB.33.8822
    • J. P. Perdew, Phys. Rev. B 33, 8822 (1986); 10.1103/PhysRevB.33.8822
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 26
    • 4043083704 scopus 로고
    • 10.1103/PhysRevB.34.7406
    • J. P. Perdew, Phys. Rev. B 34, 7406(E) (1986). 10.1103/PhysRevB.34.7406
    • (1986) Phys. Rev. B , vol.34
    • Perdew, J.P.1
  • 27
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 33
    • 0003838470 scopus 로고    scopus 로고
    • in, edited by V. E. Van Doren, K. Van Alsenoy, and P. Geerlings (American Institute of Physics, Melville, NY).
    • J. P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by, V. E. Van Doren, K. Van Alsenoy, and, P. Geerlings, (American Institute of Physics, Melville, NY, 2001).
    • (2001) Density Functional Theory and Its Applications to Materials
    • Perdew, J.P.1    Schmidt, K.2
  • 37
    • 0000926672 scopus 로고
    • in, edited by R. M. Dreizler and J. da Providencia (Plenum)
    • J. P. Perdew, in Density Functional Methods in Physics, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, 1985), pp. 265-308.
    • (1985) Density Functional Methods in Physics , pp. 265-308
    • Perdew, J.P.1
  • 50
    • 84860148284 scopus 로고    scopus 로고
    • Chemistry in 1d via DMRG: Benchmarks for small atoms, ions, and molecules
    • (submitted); e-print arXiv:1202.4788.
    • L. O. Wagner, E. M. Stoudenmire, S. R. White, and K. Burke, Chemistry in 1d via DMRG: Benchmarks for small atoms, ions, and molecules., Phys. Chem. Chem. Phys. (submitted); e-print arXiv:1202.4788.
    • Phys. Chem. Chem. Phys.
    • Wagner, L.O.1    Stoudenmire, E.M.2    White, S.R.3    Burke, K.4
  • 53
    • 0038442872 scopus 로고    scopus 로고
    • 10.1126/science.1081572
    • A. Nitzan and M. A. Ratner, Science 300, 1384 (2003). 10.1126/science.1081572
    • (2003) Science , vol.300 , pp. 1384
    • Nitzan, A.1    Ratner, M.A.2
  • 54
    • 0000216412 scopus 로고
    • 10.1147/rd.13.0223
    • R. Landauer, IBM J. Res. Dev. 1, 223 (1957). 10.1147/rd.13.0223
    • (1957) IBM J. Res. Dev. , vol.1 , pp. 223
    • Landauer, R.1
  • 55
    • 4243720937 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.63.245407
    • J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63, 245407 (2001). 10.1103/PhysRevB.63.245407
    • (2001) Phys. Rev. B , vol.63 , pp. 245407
    • Taylor, J.1    Guo, H.2    Wang, J.3
  • 61
    • 6144260420 scopus 로고
    • 10.1103/PhysRevA.50.3827
    • C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994). 10.1103/PhysRevA.50.3827
    • (1994) Phys. Rev. A , vol.50 , pp. 3827
    • Umrigar, C.J.1    Gonze, X.2
  • 64
    • 4243606192 scopus 로고
    • 10.1103/PhysRevLett.55.2471
    • R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 65
    • 33846570818 scopus 로고    scopus 로고
    • 10.1007/s00214-006-0143-z
    • H. Lin and D. G. Truhlar, Theor. Chem. Acc. 117, 185 (2007). 10.1007/s00214-006-0143-z
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 185
    • Lin, H.1    Truhlar, D.G.2
  • 72
  • 81
    • 19744381882 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.93.173001
    • R. Gaudoin and K. Burke, Phys. Rev. Lett. 93, 173001 (2004). 10.1103/PhysRevLett.93.173001
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 173001
    • Gaudoin, R.1    Burke, K.2
  • 85
    • 0000947119 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.83.4361
    • M. Levy and A. Nagy, Phys. Rev. Lett. 83, 4361 (1999). 10.1103/PhysRevLett.83.4361
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 4361
    • Levy, M.1    Nagy, A.2
  • 88
    • 33745778149 scopus 로고    scopus 로고
    • edited by M. A. L. Marques, F. Nogueira, A. Rubio, K. Burke, C. A. Ullrich, and E. K. U. Gross (Springer, Berlin).
    • Time-Dependent Density Functional Theory, edited by, M. A. L. Marques, F. Nogueira, A. Rubio, K. Burke, C. A. Ullrich, and, E. K. U. Gross, (Springer, Berlin, 2006).
    • (2006) Time-Dependent Density Functional Theory
  • 89
  • 90
    • 0002877808 scopus 로고    scopus 로고
    • Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals
    • in, edited by J. M. Seminario (Elsevier, Amsterdam).
    • M. E. Casida, Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals., in Recent Developments and Applications in Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996).
    • (1996) Recent Developments and Applications in Density Functional Theory
    • Casida, M.E.1
  • 91
    • 33645944934 scopus 로고
    • 10.1103/PhysRevLett.55.2850
    • E. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985). 10.1103/PhysRevLett.55.2850
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2850
    • Gross, E.1    Kohn, W.2
  • 92
    • 65249086428 scopus 로고    scopus 로고
    • Excited states from time-dependent density functional theory
    • in, edited by K. B. Lipkowitz and T. R. Cundari (Wiley, Hoboken, NJ)
    • P. Elliott, F. Furche, and K. Burke, Excited states from time-dependent density functional theory., in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, T. R. Cundari, (Wiley, Hoboken, NJ, 2009), pp. 91-165.
    • (2009) Reviews in Computational Chemistry , pp. 91-165
    • Elliott, P.1    Furche, F.2    Burke, K.3
  • 105
    • 33645898818 scopus 로고
    • 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 106
    • 26144450583 scopus 로고
    • 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 111
    • 78651236562 scopus 로고    scopus 로고
    • 10.1016/j.cplett.2010.11.060
    • Y. Zhao and D. G. Truhlar, Chem. Phys. Lett. 502, 1 (2011). 10.1016/j.cplett.2010.11.060
    • (2011) Chem. Phys. Lett. , vol.502 , pp. 1
    • Zhao, Y.1    Truhlar, D.G.2
  • 112
  • 114
    • 33847043281 scopus 로고
    • 10.1103/RevModPhys.53.603
    • E. H. Lieb, Rev. Mod. Phys. 53, 603 (1981). 10.1103/RevModPhys.53.603
    • (1981) Rev. Mod. Phys. , vol.53 , pp. 603
    • Lieb, E.H.1
  • 115
    • 0008118546 scopus 로고
    • 10.1103/PhysRevA.22.1827
    • J. Schwinger, Phys. Rev. A 22, 1827 (1980). 10.1103/PhysRevA.22.1827
    • (1980) Phys. Rev. A , vol.22 , pp. 1827
    • Schwinger, J.1
  • 120
    • 0003833820 scopus 로고    scopus 로고
    • in, Topics in Current Chemistry Vol. 181 (Springer-Verlag, Berlin)
    • E. Gross, J. Dobson, and M. Petersilka, in Density Functional Theory II, Topics in Current Chemistry Vol. 181 (Springer-Verlag, Berlin, 1996), pp. 81-172.
    • (1996) Density Functional Theory II , pp. 81-172
    • Gross, E.1    Dobson, J.2    Petersilka, M.3
  • 121
    • 0037039459 scopus 로고    scopus 로고
    • 10.1063/1.1424928
    • Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002). 10.1063/1.1424928
    • (2002) J. Chem. Phys. , vol.116 , pp. 515
    • Wu, Q.1    Yang, W.2
  • 126
    • 33750559983 scopus 로고    scopus 로고
    • 10.1002/jcc.20495
    • S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787
    • Grimme, S.1
  • 128
  • 130
    • 36149005506 scopus 로고
    • 10.1103/PhysRev.90.317
    • R. T. Sharp and G. K. Horton, Phys. Rev. 90, 317 (1953). 10.1103/PhysRev.90.317
    • (1953) Phys. Rev. , vol.90 , pp. 317
    • Sharp, R.T.1    Horton, G.K.2
  • 133
    • 24144487105 scopus 로고    scopus 로고
    • 10.1063/1.1904583
    • A. Grling, J. Chem. Phys. 123, 062203 (2005). 10.1063/1.1904583
    • (2005) J. Chem. Phys. , vol.123 , pp. 062203
    • Grling, A.1
  • 134
    • 0037201576 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.89.143002
    • W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002). 10.1103/PhysRevLett.89.143002
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 143002
    • Yang, W.1    Wu, Q.2
  • 137
    • 2442537377 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmller, J.2
  • 140
    • 0000630643 scopus 로고
    • 10.1103/PhysRevB.12.2111
    • T. L. Gilbert, Phys. Rev. B 12, 2111 (1975). 10.1103/PhysRevB.12.2111
    • (1975) Phys. Rev. B , vol.12 , pp. 2111
    • Gilbert, T.L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.