메뉴 건너뛰기




Volumn 84, Issue 15, 2011, Pages

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 80455129662     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.155127     Document Type: Article
Times cited : (24)

References (54)
  • 2
    • 38049123534 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.80.3
    • S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3
    • Kümmel, S.1    Kronik, L.2
  • 3
    • 34250817103 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.464304
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464304 98, 1372 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 4
    • 26144450583 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 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
  • 6
    • 0242608578 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.68.125110
    • Y. Liu, D. A. Yarne, and M. E. Tuckerman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.125110 68, 125110 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 125110
    • Liu, Y.1    Yarne, D.A.2    Tuckerman, M.E.3
  • 8
    • 0001671054 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.51.4014
    • G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.4014 51, 4014 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 9
    • 36449004033 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.470314
    • P. E. Blöchl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470314 103, 7422 (1995).
    • (1995) J. Chem. Phys. , vol.103 , pp. 7422
    • Blöchl, P.E.1
  • 10
    • 0001481240 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.84.1942
    • P. A. Schultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84. 1942 84, 1942 (2000).
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 1942
    • Schultz, P.A.1
  • 11
    • 33745257027 scopus 로고    scopus 로고
    • Theory of defect levels and the band gap problem in silicon
    • DOI 10.1103/PhysRevLett.96.246401
    • P. A. Schultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96. 246401 96, 246401 (2006). (Pubitemid 43926996)
    • (2006) Physical Review Letters , vol.96 , Issue.24 , pp. 246401
    • Schultz, P.A.1
  • 14
  • 15
    • 0001643453 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.34.4405
    • F. Gygi and A. Baldereschi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.4405 34, 4405 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 4405
    • Gygi, F.1    Baldereschi, A.2
  • 16
  • 18
    • 0009485123 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.477923
    • G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477923 110, 2810 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 2810
    • Martyna, G.J.1    Tuckerman, M.E.2
  • 22
    • 34347341704 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.205126
    • P. Carrier, S. Rohra, and A. Görling, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.205126 75, 205126 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 205126
    • Carrier, P.1    Rohra, S.2    Görling, A.3
  • 23
    • 44349158462 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.77.193110
    • J. Spencer and A. Alavi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.193110 77, 193110 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 193110
    • Spencer, J.1    Alavi, A.2
  • 24
  • 26
    • 53349151452 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.101.133002
    • D. Varsano, A. Marini, and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.133002 101, 133002 (2008).
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 133002
    • Varsano, D.1    Marini, A.2    Rubio, A.3
  • 28
    • 0346150047 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1630011
    • P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630011 119, 11001 (2003).
    • (2003) J. Chem. Phys. , vol.119 , pp. 11001
    • Mori-Sánchez, P.1    Wu, Q.2    Yang, W.3
  • 29
    • 37649029459 scopus 로고    scopus 로고
    • Electrical response of molecular chains from density functional theory
    • DOI 10.1103/PhysRevLett.93.213002, 213002
    • S. Kümmel, L. Kronik, and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.213002 93, 213002 (2004). (Pubitemid 40011377)
    • (2004) Physical Review Letters , vol.93 , Issue.21 , pp. 2130021-2130024
    • Kummel, S.1    Kronik, L.2    Perdew, J.P.3
  • 30
    • 18044392571 scopus 로고    scopus 로고
    • Density functional theory with correct long-range asymptotic behavior
    • DOI 10.1103/PhysRevLett.94.043002, 043002
    • R. Baer and D. Neuhauser, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.043002 94, 043002 (2005). (Pubitemid 40607221)
    • (2005) Physical Review Letters , vol.94 , Issue.4 , pp. 1-4
    • Baer, R.1    Neuhauser, D.2
  • 31
    • 28844452392 scopus 로고    scopus 로고
    • Dielectric response of periodic systems from quantum Monte Carlo calculations
    • DOI 10.1103/PhysRevLett.95.207602, 207602
    • P. Umari, A. J. Willamson, G. Galli, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.207602 95, 207602 (2005). (Pubitemid 41777158)
    • (2005) Physical Review Letters , vol.95 , Issue.20 , pp. 1-4
    • Umari, P.1    Willamson, A.J.2    Galli, G.3    Marzari, N.4
  • 32
    • 33845344728 scopus 로고    scopus 로고
    • Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation
    • DOI 10.1063/1.2388262
    • B. Champagne, F. A. Bulat, W. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2388262 125, 194114 (2006). (Pubitemid 44867327)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.19 , pp. 194114
    • Champagne, B.1    Bulat, F.A.2    Yang, W.3    Bonness, S.4    Kirtman, B.5
  • 33
    • 41749086888 scopus 로고    scopus 로고
    • Electrical response of molecular systems: The power of self-interaction corrected Kohn-Sham theory
    • DOI 10.1103/PhysRevLett.100.133004
    • T. Körzdörfer, M. Mundt, and S. Kümmel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.133004 100, 133004 (2008). (Pubitemid 351490849)
    • (2008) Physical Review Letters , vol.100 , Issue.13 , pp. 133004
    • Korzdorfer, T.1    Mundt, M.2    Kummel, S.3
  • 35
    • 41049095335 scopus 로고    scopus 로고
    • Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers
    • DOI 10.1063/1.2885051
    • B. Kirtman, S. Bonness, A. Ramirez-Solis, B. Champagne, H. Matsumoto, and H. Sekino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2885051 128, 114108 (2008). (Pubitemid 351423187)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114108
    • Kirtman, B.1    Bonness, S.2    Ramirez-Solis, A.3    Champagne, B.4    Matsumoto, H.5    Sekino, H.6
  • 40
    • 70349568754 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
    • (2009) J. Phys. Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 41
    • 3543103556 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.47.1651
    • R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.1651 47, 1651 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 1651
    • King-Smith, R.D.1    Vanderbilt, D.2
  • 42
    • 0002816014 scopus 로고
    • FEROA8 0015-0193 10.1080/00150199208016065
    • R. Resta, Ferroelectrics FEROA8 0015-0193 10.1080/00150199208016065 136, 51 (1992).
    • (1992) Ferroelectrics , vol.136 , pp. 51
    • Resta, R.1
  • 43
    • 12044256522 scopus 로고
    • Macroscopic polarization in crystalline dielectrics: The geometric phase approach
    • DOI 10.1103/RevModPhys.66.899
    • R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 899 (1994). (Pubitemid 24821630)
    • (1994) Reviews of Modern Physics , vol.66 , Issue.3 , pp. 899
    • Resta, R.1
  • 44
    • 0001927936 scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(95)00907-L
    • T. Toto, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00907-L 244, 59 (1995).
    • (1995) Chem. Phys. Lett. , vol.244 , pp. 59
    • Toto, T.1
  • 45
    • 18644372665 scopus 로고    scopus 로고
    • Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π -conjugated systems
    • DOI 10.1063/1.1880992, 114315
    • B. Champagne, E. Botek, M. Nakano, T. Nitta, and K. Yamaguchi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1880992 122, 114315 (2005). (Pubitemid 40661763)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.11 , pp. 1-15
    • Champagne, B.1    Botek, E.2    Nakano, M.3    Nitta, T.4    Yamaguchi, K.5
  • 46
    • 80455158968 scopus 로고    scopus 로고
    • NIST computational chemistry comparison and benchmark database
    • NIST computational chemistry comparison and benchmark database [http://cccbdb.nist.gov/].
  • 48
    • 69949129303 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3213567
    • P. Umari and N. Marzari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3213567 131, 094104 (2009).
    • (2009) J. Chem. Phys. , vol.131 , pp. 094104
    • Umari, P.1    Marzari, N.2
  • 51
    • 6944251055 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.46.618
    • C. Møller and M. S. Plesset, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.618 46, 618 (1934).
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Møller, C.1    Plesset, M.S.2
  • 53
    • 80455170549 scopus 로고    scopus 로고
    • LIBAFCC (library of auxiliary-function countercharge corrections) distributed under the terms of the GNU general public license
    • LIBAFCC (library of auxiliary-function countercharge corrections) distributed under the terms of the GNU general public license [http://cermics.enpc.fr/~daboi/libafcc].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.