메뉴 건너뛰기




Volumn 85, Issue 23, 2012, Pages

Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu 2O

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84863322812     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.235142     Document Type: Article
Times cited : (131)

References (51)
  • 1
    • 18244402557 scopus 로고
    • PHLTAM 0031-9163 10.1016/0031-9163(66)90044-8
    • S. Brahms, S. Nikitine, and J. P. Dahl, Phys. Lett. PHLTAM 0031-9163 10.1016/0031-9163(66)90044-8 22, 31 (1966).
    • (1966) Phys. Lett. , vol.22 , pp. 31
    • Brahms, S.1    Nikitine, S.2    Dahl, J.P.3
  • 3
    • 0347882027 scopus 로고
    • in Elsevier, Amsterdam
    • K. Klier, in Advances in Catalysis (Elsevier, Amsterdam, 1982), pp. 243-313.
    • (1982) Advances in Catalysis , pp. 243-313
    • Klier, K.1
  • 7
    • 0026255822 scopus 로고
    • JESOAN 0013-4651 10.1149/1.2085411
    • J. Frese, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2085411 138, 3338 (1991).
    • (1991) J. Electrochem. Soc. , vol.138 , pp. 3338
    • Frese, J.1
  • 10
    • 0017533982 scopus 로고
    • PSSABA 0031-8965 10.1002/pssa.2210430102
    • V. T. Agekyan, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.2210430102 43, 11 (1977).
    • (1977) Phys. Status Solidi A , vol.43 , pp. 11
    • Agekyan, V.T.1
  • 11
    • 0009084084 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.121.359
    • P. W. Baumeister, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.121.359 121, 359 (1961).
    • (1961) Phys. Rev. , vol.121 , pp. 359
    • Baumeister, P.W.1
  • 12
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 14
    • 25544479230 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390
    • M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 5390
    • Hybertsen, M.S.1    Louie, S.G.2
  • 15
    • 0000147114 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.54.7758
    • E. L. Shirley, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.7758 54, 7758 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 7758
    • Shirley, E.L.1
  • 16
    • 33744818476 scopus 로고    scopus 로고
    • Quasiparticle self-consistent GW theory
    • DOI 10.1103/PhysRevLett.96.226402
    • M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.226402 96, 226402 (2006). (Pubitemid 43839566)
    • (2006) Physical Review Letters , vol.96 , Issue.22 , pp. 226402
    • Van Schilfgaarde, M.1    Kotani, T.2    Faleev, S.3
  • 19
    • 37249050372 scopus 로고    scopus 로고
    • Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections
    • DOI 10.1103/PhysRevLett.99.246403
    • M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.246403 99, 246403 (2007). (Pubitemid 350276636)
    • (2007) Physical Review Letters , vol.99 , Issue.24 , pp. 246403
    • Shishkin, M.1    Marsman, M.2    Kresse, G.3
  • 21
    • 0642373300 scopus 로고
    • ADPHAH 0001-8732 10.1080/00018739400101495
    • S. Hüfner, Adv. Phys. ADPHAH 0001-8732 10.1080/00018739400101495 43, 183 (1994).
    • (1994) Adv. Phys. , vol.43 , pp. 183
    • Hüfner, S.1
  • 27
    • 0001475454 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.478522
    • C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158
    • Adamo, C.1    Barone, V.2
  • 29
    • 2342537105 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1668634
    • J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668634 120, 7274 (2004).
    • (2004) J. Chem. Phys. , vol.120 , pp. 7274
    • Heyd, J.1    Scuseria, G.E.2
  • 30
    • 3242884626 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1760074
    • J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
    • (2004) J. Chem. Phys. , vol.121 , pp. 1187
    • Heyd, J.1    Scuseria, G.E.2
  • 31
    • 27644519159 scopus 로고    scopus 로고
    • Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
    • DOI 10.1063/1.2085170, 174101
    • J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005). (Pubitemid 41567389)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.17 , pp. 1-8
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3    Martin, R.L.4
  • 32
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 33
    • 4944232881 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 35
    • 0011236321 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 36
    • 33846361964 scopus 로고
    • PNASA6 0027-8424 10.1073/pnas.30.9.244
    • F. D. Murnaghan, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
    • (1944) Proc. Natl. Acad. Sci. USA , vol.30 , pp. 244
    • Murnaghan, F.D.1
  • 37
    • 25044437775 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.49.16223
    • P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.49.16223 49, 16223 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 16223
    • Blöchl, P.E.1    Jepsen, O.2    Andersen, O.K.3
  • 38
    • 33744691386 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
    • D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 39
    • 26144450583 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 41
    • 33845518500 scopus 로고    scopus 로고
    • Influence of the exchange screening parameter on the performance of screened hybrid functionals
    • DOI 10.1063/1.2404663
    • A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.22 , pp. 224106
    • Krukau, A.V.1    Vydrov, O.A.2    Izmaylov, A.F.3    Scuseria, G.E.4
  • 47
    • 0033517281 scopus 로고    scopus 로고
    • 2O
    • DOI 10.1038/43403
    • J. M. Zuo, M. Kim, M. O'Keeffe, and J. C. H. Spence, Nature (London) 0028-0836 10.1038/43403 401, 49 (1999). (Pubitemid 29418437)
    • (1999) Nature , vol.401 , Issue.6748 , pp. 49-52
    • Zuo, J.M.1    Kim, M.2    O'Keeffe, M.3    Spence, J.C.H.4
  • 49
    • 0001028702 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.25.5929
    • A. Werner and H. D. Hochheimer, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.25.5929 25, 5929 (1982).
    • (1982) Phys. Rev. B , vol.25 , pp. 5929
    • Werner, A.1    Hochheimer, H.D.2
  • 50
    • 0001561724 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.13.1728
    • M. M. Beg and S. M. Shapiro, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.13.1728 13, 1728 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 1728
    • Beg, M.M.1    Shapiro, S.M.2
  • 51
    • 36849130594 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1734530
    • M. O'Keeffe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1734530 39, 1789 (1963).
    • (1963) J. Chem. Phys. , vol.39 , pp. 1789
    • O'Keeffe, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.