메뉴 건너뛰기




Volumn 133, Issue 7, 2010, Pages

Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; BAND GAPS; CORRELATION ENERGY; DIELECTRIC SCREENING; ENERGETIC PROPERTIES; EXTENDED SYSTEMS; HARTREE-FOCK; PLESSET PERTURBATION THEORY; QUASIPARTICLE ENERGY; SECOND ORDERS; SMALL GAPS;

EID: 77956071264     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3466765     Document Type: Article
Times cited : (196)

References (43)
  • 1
    • 0033235339 scopus 로고    scopus 로고
    • RMPHAT 0034-6861,. 10.1103/RevModPhys.71.1253
    • W. Kohn, Rev. Mod. Phys. RMPHAT 0034-6861 71, 1253 (1999). 10.1103/RevModPhys.71.1253
    • (1999) Rev. Mod. Phys. , vol.71 , pp. 1253
    • Kohn, W.1
  • 2
    • 6944251055 scopus 로고
    • PHRVAO 0031-899X,. 10.1103/PhysRev.46.618
    • Chr. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 46, 618 (1934). 10.1103/PhysRev.46.618
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Møller, Chr.1    Plesset, M.S.2
  • 3
    • 84956767824 scopus 로고
    • PCPSA4 0068-6735,. 10.1017/S0305004100011919
    • D. R. Hartree, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 24, 89 (1928). 10.1017/S0305004100011919
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89
    • Hartree, D.R.1
  • 4
    • 67249132447 scopus 로고
    • ZEPYAA 0044-3328
    • V. Fock, Z. Phys. ZEPYAA 0044-3328 61, 55 (1930).
    • (1930) Z. Phys. , vol.61 , pp. 55
    • Fock, V.1
  • 9
    • 0000405272 scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.50.14791
    • S. Suhai, Phys. Rev. B PLRBAQ 0556-2805 50, 14791 (1994). 10.1103/PhysRevB.50.14791
    • (1994) Phys. Rev. B , vol.50 , pp. 14791
    • Suhai, S.1
  • 10
    • 3743107459 scopus 로고    scopus 로고
    • JCPSA6 0021-9606,. 10.1063/1.471545
    • J. -Q. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 104, 8553 (1996). 10.1063/1.471545
    • (1996) J. Chem. Phys. , vol.104 , pp. 8553
    • Sun, J.-Q.1    Bartlett, R.J.2
  • 17
  • 18
    • 0000449024 scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.15.5512
    • D. L. Freeman, Phys. Rev. B PLRBAQ 0556-2805 15, 5512 (1977). 10.1103/PhysRevB.15.5512
    • (1977) Phys. Rev. B , vol.15 , pp. 5512
    • Freeman, D.L.1
  • 19
    • 26344476922 scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.27.3506
    • S. Suhai, Phys. Rev. B PLRBAQ 0556-2805 27, 3506 (1983). 10.1103/PhysRevB.27.3506
    • (1983) Phys. Rev. B , vol.27 , pp. 3506
    • Suhai, S.1
  • 20
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X,. 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. PHRVAO 0031-899X 139, A796 (1965). 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 21
    • 25544479230 scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.34.5390
    • M. S. Hybertsen and S. G. Louie, Phys. Rev. B PLRBAQ 0556-2805 34, 5390 (1986). 10.1103/PhysRevB.34.5390
    • (1986) Phys. Rev. B , vol.34 , pp. 5390
    • Hybertsen, M.S.1    Louie, S.G.2
  • 22
    • 35949017553 scopus 로고
    • PLRAAN 1050-2947,. 10.1103/PhysRevA.28.1237
    • J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A PLRAAN 1050-2947 28, 1237 (1983). 10.1103/PhysRevA.28.1237
    • (1983) Phys. Rev. A , vol.28 , pp. 1237
    • Schirmer, J.1    Cederbaum, L.S.2    Walter, O.3
  • 24
    • 25744460922 scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PLRBAQ 0556-2805 50, 17953 (1994). 10.1103/PhysRevB.50.17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 25
    • 38849107422 scopus 로고    scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.77.045136
    • J. Harl and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 77, 045136 (2008). 10.1103/PhysRevB.77.045136
    • (2008) Phys. Rev. B , vol.77 , pp. 045136
    • Harl, J.1    Kresse, G.2
  • 28
    • 0003114331 scopus 로고    scopus 로고
    • Semiconductors and Semimetals Vol., edited by J. I. Pankove and T. D. Moustakas (Academic, San Diego)
    • A. Trampert, O. Brandt, and K. H. Ploog, in Crystal Structure of Group III Nitrides, Semiconductors and Semimetals Vol. 50, edited by, J. I. Pankove, and, T. D. Moustakas, (Academic, San Diego, 1998).
    • (1998) Crystal Structure of Group III Nitrides , vol.50
    • Trampert, A.1    Brandt, O.2    Ploog, K.H.3
  • 31
    • 77956084554 scopus 로고    scopus 로고
    • The experimental crystal structure of sodium is body-centered-cubic (bcc). However, for the present purpose we have employed the face-centered-cubic structure because it is more densely packed and it does not affect the divergence of MP2 for metallic systems. The lattice constant of the face-centered-cubic sodium was chosen such that the volume agrees with the volume of the bcc crystal
    • The experimental crystal structure of sodium is body-centered-cubic (bcc). However, for the present purpose we have employed the face-centered-cubic structure because it is more densely packed and it does not affect the divergence of MP2 for metallic systems. The lattice constant of the face-centered-cubic sodium was chosen such that the volume agrees with the volume of the bcc crystal.
  • 33
    • 84885102778 scopus 로고    scopus 로고
    • edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), Cha, 10.1016/B978-044451719-7/50084-6
    • M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry, the First Forty Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005), Chap., pp. 1167-1189. 10.1016/B978-044451719-7/50084-6
    • (2005) Theory and Applications of Computational Chemistry, the First Forty Years , pp. 1167-1189
    • Gordon, M.S.1    Schmidt, M.W.2
  • 36
    • 77956091500 scopus 로고    scopus 로고
    • PBE calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the HF calculations
    • PBE calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the HF calculations.
  • 37
    • 77955010483 scopus 로고    scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.81.115126
    • J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 81, 115126 (2010). 10.1103/PhysRevB.81.115126
    • (2010) Phys. Rev. B , vol.81 , pp. 115126
    • Harl, J.1    Schimka, L.2    Kresse, G.3
  • 38
    • 77956090424 scopus 로고    scopus 로고
    • RPA calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the MP2 calculations
    • RPA calculations for BN, BP, BAs, and LiH have been carried out using VASP with the same cutoffs and settings as for the MP2 calculations.
  • 39
    • 0001737138 scopus 로고    scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.60.5211
    • A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B PLRBAQ 0556-2805 60, 5211 (1999). 10.1103/PhysRevB.60.5211
    • (1999) Phys. Rev. B , vol.60 , pp. 5211
    • Shukla, A.1    Dolg, M.2    Fulde, P.3    Stoll, H.4
  • 41
    • 36149015627 scopus 로고
    • PHRVAO 0031-899X,. 10.1103/PhysRev.106.364
    • M. Gell-Mann and K. A. Brueckner, Phys. Rev. PHRVAO 0031-899X 106, 364 (1957). 10.1103/PhysRev.106.364
    • (1957) Phys. Rev. , vol.106 , pp. 364
    • Gell-Mann, M.1    Brueckner, K.A.2
  • 42
    • 0000814248 scopus 로고
    • JPSOAW 0022-3719,. 10.1088/0022-3719/16/4/017
    • D. L. Freeman, J. Phys. C JPSOAW 0022-3719 16, 711 (1983). 10.1088/0022-3719/16/4/017
    • (1983) J. Phys. C , vol.16 , pp. 711
    • Freeman, D.L.1
  • 43
    • 34347372420 scopus 로고    scopus 로고
    • PLRBAQ 0556-2805,. 10.1103/PhysRevB.75.235102
    • M. Shishkin and G. Kresse, Phys. Rev. B PLRBAQ 0556-2805 75, 235102 (2007). 10.1103/PhysRevB.75.235102
    • (2007) Phys. Rev. B , vol.75 , pp. 235102
    • Shishkin, M.1    Kresse, G.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.