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Volumn 117, Issue 1, 2008, Pages

Quantum-chemical approach to cohesive properties of metallic beryllium

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EID: 50849133248     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/117/1/012029     Document Type: Conference Paper
Times cited : (11)

References (34)
  • 8
    • 0001174462 scopus 로고    scopus 로고
    • Computer code FPLO5.00-18 [improved version of the original FPLO code by K. Koepernik and H. Eschrig, Phys. Rev. B 59,1743 (1999)], http://www.fplo.de. (In the scalar-relativistic calculation the LDA exchange and correlation potential of Perdew and Wang [PRB 45,13244 (1992)] was used).
    • Computer code FPLO5.00-18 [improved version of the original FPLO code by K. Koepernik and H. Eschrig, Phys. Rev. B 59,1743 (1999)], http://www.fplo.de. (In the scalar-relativistic calculation the LDA exchange and correlation potential of Perdew and Wang [PRB 45,13244 (1992)] was used).
  • 21
    • 50849136251 scopus 로고    scopus 로고
    • Dovesi R, Saunders V R, Roetti C, Orlando R, Zicovich-Wilson C M, Pascale F, Civalleri B, Doll K, Harrison N M, Bush I J, DArco Ph, Llunell M 2006 CRYSTAL06 Users Manual (Torino: University of Torino); see http://www.crystal.unito.it.
    • Dovesi R, Saunders V R, Roetti C, Orlando R, Zicovich-Wilson C M, Pascale F, Civalleri B, Doll K, Harrison N M, Bush I J, DArco Ph, Llunell M 2006 CRYSTAL06 Users Manual (Torino: University of Torino); see http://www.crystal.unito.it.
  • 23
    • 50849143527 scopus 로고    scopus 로고
    • The newly optimized exponents are: s: 0.76, 0.14; p: 0.78, 0.19; d: 0.36.
    • The newly optimized exponents are: s: 0.76, 0.14; p: 0.78, 0.19; d: 0.36.
  • 25
    • 50849084214 scopus 로고    scopus 로고
    • MOLPRO, version 2006.1, a package of ab initio programs, Werner H-J, Knowles P J, Lindh R, Manby F R, Schtz M, and others, see
    • MOLPRO, version 2006.1, a package of ab initio programs, Werner H-J, Knowles P J, Lindh R, Manby F R, Schtz M, and others, see http://www.molpro.net] .


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.