메뉴 건너뛰기




Volumn 111, Issue 10, 2013, Pages

Self-averaging stochastic kohn-sham density-functional theory

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC BAND STRUCTURE; ELECTRONIC STRUCTURE CALCULATIONS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; SILICON NANOCRYSTALS; STATISTICAL ERRORS; STATISTICAL THEORY; STOCHASTIC THEORIES; THERMODYNAMIC LIMITS;

EID: 84884235689     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.111.106402     Document Type: Article
Times cited : (158)

References (38)
  • 2
    • 0345986014 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.472135
    • E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996). JCPSA6 0021-9606 10.1063/1.472135
    • (1996) J. Chem. Phys. , vol.105 , pp. 2726
    • Schwegler, E.1    Challacombe, M.2
  • 4
    • 0033246389 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
    • S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). RMPHAT 0034-6861 10.1103/RevModPhys.71.1085
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1085
    • Goedecker, S.1
  • 5
    • 0000089238 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp990629s
    • G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999). JPCAFH 1089-5639 10.1021/jp990629s
    • (1999) J. Phys. Chem. A , vol.103 , pp. 4782
    • Scuseria, G.E.1
  • 9
    • 77957575829 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.82.075131
    • T. Ozaki, Phys. Rev. B 82, 075131 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.075131
    • (2010) Phys. Rev. B , vol.82 , pp. 075131
    • Ozaki, T.1
  • 11
    • 47249102476 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/20/29/294215
    • Z. Rudolf, J. Phys.: Condens. Mater. 20, 294215 (2008). JCOMEL 0953-8984 10.1088/0953-8984/20/29/294215
    • (2008) J. Phys.: Condens. Mater. , vol.20 , pp. 294215
    • Rudolf, Z.1
  • 14
    • 0001241557 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.58.12704
    • A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.58.12704
    • (1998) Phys. Rev. B , vol.58 , pp. 12704
    • Palser, A.H.R.1    Manolopoulos, D.E.2
  • 15
    • 4243669471 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.79.3962
    • R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.3962
    • (1997) Phys. Rev. Lett. , vol.79 , pp. 3962
    • Baer, R.1    Head-Gordon, M.2
  • 16
    • 0011621942 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.66.1438
    • W. T. Yang, Phys. Rev. Lett. 66, 1438 (1991). PRLTAO 0031-9007 10.1103/PhysRevLett.66.1438
    • (1991) Phys. Rev. Lett. , vol.66 , pp. 1438
    • Yang, W.T.1
  • 17
    • 0001689864 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.45.13196
    • L.-W. Wang and M. P. Teter, Phys. Rev. B 45, 13196 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.45.13196
    • (1992) Phys. Rev. B , vol.45 , pp. 13196
    • Wang, L.-W.1    Teter, M.P.2
  • 18
    • 33750447832 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100132a040
    • T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993). JPCHAX 0022-3654 10.1021/j100132a040
    • (1993) J. Phys. Chem. , vol.97 , pp. 8050
    • Wesolowski, T.A.1    Warshel, A.2
  • 19
    • 0001549358 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.60.16350
    • Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 60, 16350 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.60.16350
    • (1999) Phys. Rev. B , vol.60 , pp. 16350
    • Wang, Y.A.1    Govind, N.2    Carter, E.A.3
  • 20
    • 77954828572 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.045206
    • C. Huang and E. A. Carter, Phys. Rev. B 81, 045206 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.045206
    • (2010) Phys. Rev. B , vol.81 , pp. 045206
    • Huang, C.1    Carter, E.A.2
  • 23
  • 24
    • 0000123325 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.448512
    • R. A. Harris and L. R. Pratt, J. Chem. Phys. 82, 856 (1985). JCPSA6 0021-9606 10.1063/1.448512
    • (1985) J. Chem. Phys. , vol.82 , pp. 856
    • Harris, R.A.1    Pratt, L.R.2
  • 25
    • 3843067780 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.59.1569
    • W. T. Yang, Phys. Rev. Lett. 59, 1569 (1987). PRLTAO 0031-9007 10.1103/PhysRevLett.59.1569
    • (1987) Phys. Rev. Lett. , vol.59 , pp. 1569
    • Yang, W.T.1
  • 26
    • 0043045285 scopus 로고
    • PLRAAN 0556-2791 10.1103/PhysRevA.38.5504
    • W. T. Yang, Phys. Rev. A 38, 5504 (1988). PLRAAN 0556-2791 10.1103/PhysRevA.38.5504
    • (1988) Phys. Rev. A , vol.38 , pp. 5504
    • Yang, W.T.1
  • 27
    • 84859709952 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl300452c
    • R. Baer and E. Rabani, Nano Lett. 12, 2123 (2012). NALEFD 1530-6984 10.1021/nl300452c
    • (2012) Nano Lett. , vol.12 , pp. 2123
    • Baer, R.1    Rabani, E.2
  • 28
    • 84864861925 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4743959
    • R. Baer and D. Neuhauser, J. Chem. Phys. 137, 051103 (2012). JCPSA6 0021-9606 10.1063/1.4743959
    • (2012) J. Chem. Phys. , vol.137 , pp. 051103
    • Baer, R.1    Neuhauser, D.2
  • 31
    • 1142279256 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100319a003
    • R. Kosloff, J. Phys. Chem. 92, 2087 (1988). JPCHAX 0022-3654 10.1021/j100319a003
    • (1988) J. Phys. Chem. , vol.92 , pp. 2087
    • Kosloff, R.1
  • 32
    • 4244168143 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.73.122
    • S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994). PRLTAO 0031-9007 10.1103/PhysRevLett.73.122
    • (1994) Phys. Rev. Lett. , vol.73 , pp. 122
    • Goedecker, S.1    Colombo, L.2
  • 33
    • 0348160834 scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(95)00900-O
    • Y. H. Huang, D. J. Kouri, and D. K. Hoffman, Chem. Phys. Lett. 243, 367 (1995). CHPLBC 0009-2614 10.1016/0009-2614(95)00900-O
    • (1995) Chem. Phys. Lett. , vol.243 , pp. 367
    • Huang, Y.H.1    Kouri, D.J.2    Hoffman, D.K.3
  • 34
    • 0348012027 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.474158 003
    • R. Baer and M. Head-Gordon, J. Chem. Phys. 107, 10 003 (1997). JCPSA6 0021-9606 10.1063/1.474158
    • (1997) J. Chem. Phys. , vol.107 , pp. 10
    • Baer, R.1    Head-Gordon, M.2
  • 35
    • 0001672259 scopus 로고
    • Stochastic wave functions have been used in, PRBMDO 0163-1829 10.1103/PhysRevB.49.10154
    • Stochastic wave functions have been used in L. W. Wang, Phys. Rev. B 49, 10154 (1994) for estimating the density of states and absorption spectra but the present Letter is the first to use them for computing the electronic spatial density within an SCF KS-DFT procedure. PRBMDO 0163-1829 10.1103/PhysRevB.49. 10154
    • (1994) Phys. Rev. B , vol.49 , pp. 10154
    • Wang, L.W.1
  • 36
    • 33645898818 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 37
    • 33645426115 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.L.2
  • 38
    • 84986524957 scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(80)80396-4
    • P. Pulay, Chem. Phys. Lett. 73, 393 (1980). CHPLBC 0009-2614 10.1016/0009-2614(80)80396-4
    • (1980) Chem. Phys. Lett. , vol.73 , pp. 393
    • Pulay, P.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.