메뉴 건너뛰기




Volumn 91, Issue 12, 2003, Pages

Van der waals density functional for layered structures

Author keywords

[No Author keywords available]

Indexed keywords

BORON; GRAPHITE; MOLYBDENUM COMPOUNDS; PROBABILITY DENSITY FUNCTION;

EID: 0142219835     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.91.126402     Document Type: Article
Times cited : (673)

References (29)
  • 1
    • 23244460838 scopus 로고
    • J.P. Perdew et al, Phys. Rev. B 46, 6671 (1992); 10.1103/PhysRevB.46.6671
    • (1992) Phys. Rev. B , vol.46 , pp. 6671
    • Perdew, J.P.1
  • 7
    • 85038270839 scopus 로고    scopus 로고
    • H. Rydberg, Ph.D. thesis, Chalmers, 2001.
    • (2001)
    • Rydberg, H.1
  • 11
    • 23044501691 scopus 로고    scopus 로고
    • http://link.springer.de
    • Landolt-Börnstein Search (Springer-Verlag, Berlin, 2003), http://link.springer.de.
    • (2003) Landolt-Börnstein Search
  • 13
    • 4243380685 scopus 로고    scopus 로고
    • Th. Böker et al, Phys. Rev. B 64, 235305 (2001).10.1103/PhysRevB.64.235305
    • (2001) Phys. Rev. B , vol.64 , pp. 235305
  • 17
    • 85038305574 scopus 로고    scopus 로고
    • The coupling constant integration in (Formula presented) is performed via the following approximation: (Formula presented). This approximation gives the long range van der Waals interaction exactly
    • The coupling constant integration in (Formula presented) is performed via the following approximation: (Formula presented). This approximation gives the long range van der Waals interaction exactly
  • 18
    • 85038282912 scopus 로고    scopus 로고
    • We use the standard abbreviations (PW91
    • We use the standard abbreviations (PW91
  • 20
    • 0035891306 scopus 로고    scopus 로고
    • X. Wu et al, J. Chem. Phys.JCPSA6 115, 8748 (2001).10.1063/1.1412004
    • (2001) J. Chem. Phys. , vol.115 , pp. 8748
    • Wu, X.1
  • 21
    • 85038317171 scopus 로고    scopus 로고
    • DACAPO code is available at http://www.fysik.dtu.dk/CAMPOS
    • DACAPO code is available at http://www.fysik.dtu.dk/CAMPOS/.
  • 23
    • 85038273760 scopus 로고    scopus 로고
    • The (Formula presented) figure may be estimated as (Formula presented), with the divisor of 1.5 occurring because the (Formula presented) enhancement (Fig.� 1) is not applicable at the second layer distance
    • The (Formula presented) figure may be estimated as (Formula presented), with the divisor of 1.5 occurring because the (Formula presented) enhancement (Fig.� 1) is not applicable at the second layer distance.
  • 25
    • 85038315322 scopus 로고    scopus 로고
    • The value of 33�GPa reported earlier
    • The value of 33�GPa reported earlier
  • 27
    • 85038309633 scopus 로고    scopus 로고
    • Future work that may remove the remaining differences includes (i) time dependent DFT and other calculations of the positions of the polarization peaks (Fig.� 1) followed by improvements to the approximation Eq.� 2, (ii) derivation of the gradient corrections appropriate to (Formula presented) with corresponding modifications to Eq.� 1, and (iii) implementation of exact exchange with corresponding modifications to Eq.� 5
    • Future work that may remove the remaining differences includes (i) time dependent DFT and other calculations of the positions of the polarization peaks (Fig.� 1) followed by improvements to the approximation Eq.� 2, (ii) derivation of the gradient corrections appropriate to (Formula presented) with corresponding modifications to Eq.� 1, and (iii) implementation of exact exchange with corresponding modifications to Eq.� 5.
  • 28
    • 37649030517 scopus 로고    scopus 로고
    • M.V. Bollinger et al, Phys. Rev. Lett. 87, 196803 (2001); 10.1103/PhysRevLett.87.196803
    • (2001) Phys. Rev. Lett. , vol.87 , pp. 196803
    • Bollinger, M.V.1
  • 29
    • 0037304450 scopus 로고    scopus 로고
    • M.V. Bollinger, K.W. Jacobsen, and J.K. Nørskov, Phys. Rev. B 67, 085410 (2003).10.1103/PhysRevB.67.085410
    • (2003) Phys. Rev. B , vol.67 , pp. 85410


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.