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Volumn 70, Issue 13, 2004, Pages

Extent and limitations of density-functional theory in describing magnetic systems

Author keywords

[No Author keywords available]

Indexed keywords

ACCELERATION; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; MAGNETISM; MATHEMATICAL ANALYSIS; PERFORMANCE; PHYSICAL CHEMISTRY; SOLID STATE;

EID: 42749100369     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.132414     Document Type: Article
Times cited : (127)

References (34)
  • 20
    • 0000051030 scopus 로고
    • and references therein
    • U. von Barth, Phys. Rev. A 20, 1693 (1979), and references therein.
    • (1979) Phys. Rev. A , vol.20 , pp. 1693
    • Von Barth, U.1
  • 28
    • 10944250271 scopus 로고    scopus 로고
    • Univ. .of Lund, Sweden
    • CASSCF calculations through MOLCAS5.0 by K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
    • (2003) MOLCAS5.0
    • Andersson, K.1
  • 29
    • 10944234251 scopus 로고    scopus 로고
    • IRSAMC, Toulouse
    • CASSCF calculations through MOLCAS5.0 by 1K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
    • (1997) MOLCAS5.0
    • Maynau, D.1    Ben Amor, N.2
  • 30
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian, Inc., Pittsburgh, PA
    • CASSCF calculations through MOLCAS5.0 by K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
    • (1998) GAUSSIAN98 (Rev. A. 11)
    • Frisch, M.J.1
  • 31
    • 10944265940 scopus 로고    scopus 로고
    • note
    • Basis sets: 6-31 ++ G** for H and He; 6-3111 + G for Cu; 6 -31G* for C, N, Cl, and O.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.