메뉴 건너뛰기




Volumn 185, Issue 4, 2014, Pages 1246-1254

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Author keywords

ABINIT; ATOMPAW; PAW atomic data

Indexed keywords


EID: 84894618530     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.12.023     Document Type: Article
Times cited : (291)

References (30)
  • 4
    • 0000160164 scopus 로고    scopus 로고
    • Separable dual-space gaussian pseudopotentials
    • S. Goedecker, M. Teter, and J. Hutter Separable dual-space gaussian pseudopotentials Phys. Rev. B 54 1996 1703
    • (1996) Phys. Rev. B , vol.54 , pp. 1703
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 5
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 1990 7892
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 6
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • P. Blöchl Projector augmented-wave method Phys. Rev. B 50 1994 17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.1
  • 7
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1999 1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 8
    • 34247648401 scopus 로고
    • Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
    • K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials Phys. Rev. B 47 1993 10142
    • (1993) Phys. Rev. B , vol.47 , pp. 10142
    • Laasonen, K.1    Pasquarello, A.2    Car, R.3    Lee, C.4    Vanderbilt, D.5
  • 10
    • 0000079003 scopus 로고    scopus 로고
    • Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements
    • J. Furthmüller, P. Käckel, F. Bechstedt, and G. Kresse Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements Phys. Rev. B 61 2000 4576
    • (2000) Phys. Rev. B , vol.61 , pp. 4576
    • Furthmüller, J.1    Käckel, P.2    Bechstedt, F.3    Kresse, G.4
  • 11
    • 0035871323 scopus 로고    scopus 로고
    • A projector augmented wave (paw) code for electronic structure calculations, part ii: Pwpaw for periodic solids in a plane wave basis
    • A. Tackett, N. Holzwarth, and G. Matthews A projector augmented wave (paw) code for electronic structure calculations, part ii: pwpaw for periodic solids in a plane wave basis Comput. Phys. Comm. 135 2001 348
    • (2001) Comput. Phys. Comm. , vol.135 , pp. 348
    • Tackett, A.1    Holzwarth, N.2    Matthews, G.3
  • 13
    • 40249086334 scopus 로고    scopus 로고
    • A real-space grid implementation of the projector augmented wave method
    • J. Mortensen, L. Hansen, and K. Jacobsen A real-space grid implementation of the projector augmented wave method Phys. Rev. B 135 2001 348
    • (2001) Phys. Rev. B , vol.135 , pp. 348
    • Mortensen, J.1    Hansen, L.2    Jacobsen, K.3
  • 16
    • 77956265142 scopus 로고    scopus 로고
    • Electronic structure packages: Two implementations of the projector augmented-wave method (paw) formalism
    • M. Torrent, N. Holzwarth, F. Jollet, D. Harris, N. Lepley, and X. Xu Electronic structure packages: Two implementations of the projector augmented-wave method (paw) formalism Comput. Phys. Comm. 181 2010 1862 1867
    • (2010) Comput. Phys. Comm. , vol.181 , pp. 1862-1867
    • Torrent, M.1    Holzwarth, N.2    Jollet, F.3    Harris, D.4    Lepley, N.5    Xu, X.6
  • 17
    • 84887463520 scopus 로고    scopus 로고
    • Error estimates for solid-state density-functional theory predictions: An overview by means of the ground-state elemental crystals
    • K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals Crit. Rev. Solid State Mater. Sci. 39 2014 1
    • (2014) Crit. Rev. Solid State Mater. Sci. , vol.39 , pp. 1
    • Lejaeghere, K.1    Van Speybroeck, V.2    Van Oost, G.3    Cottenier, S.4
  • 18
    • 84894621878 scopus 로고    scopus 로고
    • http://wiki.fysik.dtu.dk/gpaw/setups 2013
    • (2013)
  • 20
    • 0001667416 scopus 로고    scopus 로고
    • Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids
    • N. Holzwarth, G. Matthews, R. Dunning, A. Tackett, and Y. Zeng Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids Phys. Rev. B 55 1997 2005
    • (1997) Phys. Rev. B , vol.55 , pp. 2005
    • Holzwarth, N.1    Matthews, G.2    Dunning, R.3    Tackett, A.4    Zeng, Y.5
  • 21
    • 40249084164 scopus 로고    scopus 로고
    • Implementation of the projector augmented-wave method in the Abinit code
    • M. Torrent, F. Jollet, F. Bottin, G. Zérah, and X. Gonze Implementation of the projector augmented-wave method in the Abinit code Comput. Mater. Sci. 42 2008 337 351
    • (2008) Comput. Mater. Sci. , vol.42 , pp. 337-351
    • Torrent, M.1    Jollet, F.2    Bottin, F.3    Zérah, G.4    Gonze, X.5
  • 22
    • 0141948963 scopus 로고
    • A technique for relativistic spin-polarised calculations
    • D.D. Koelling, and B.N. Harmon A technique for relativistic spin-polarised calculations J. Phys. C: Solid State Phys. 10 1977 3107
    • (1977) J. Phys. C: Solid State Phys. , vol.10 , pp. 3107
    • Koelling, D.D.1    Harmon, B.N.2
  • 23
    • 0033148229 scopus 로고    scopus 로고
    • Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
    • M. Fuchs, and M. Scheffler Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Comput. Phys. Comm. 119 1999 67
    • (1999) Comput. Phys. Comm. , vol.119 , pp. 67
    • Fuchs, M.1    Scheffler, M.2
  • 24
    • 0000815655 scopus 로고
    • Ghost states for separable, norm-conserving, ab initio pseudopotentials
    • X. Gonze, P. Käckell, and M. Scheffler Ghost states for separable, norm-conserving, ab initio pseudopotentials Phys. Rev. B 41 1990 12264
    • (1990) Phys. Rev. B , vol.41 , pp. 12264
    • Gonze, X.1    Käckell, P.2    Scheffler, M.3
  • 25
    • 0035871363 scopus 로고    scopus 로고
    • A projector augmented wave (paw) code for electronic structure calculations, part i: Atompaw for generating atom-centered functions
    • N. Holzwarth, A. Tackett, and G. Matthews A projector augmented wave (paw) code for electronic structure calculations, part i: atompaw for generating atom-centered functions Comput. Phys. Comm. 135 2001 329
    • (2001) Comput. Phys. Comm. , vol.135 , pp. 329
    • Holzwarth, N.1    Tackett, A.2    Matthews, G.3
  • 26
    • 84894632799 scopus 로고    scopus 로고
    • http://users.wfu.edu/natalie/papers/pwpaw/newperiodictable/ 2013
    • (2013)
  • 27
    • 0000881930 scopus 로고
    • Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations
    • R.D. King-Smith, M.C. Payne, and J.S. Lin Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations Phys. Rev. B 44 1991 13063
    • (1991) Phys. Rev. B , vol.44 , pp. 13063
    • King-Smith, R.D.1    Payne, M.C.2    Lin, J.S.3
  • 30
    • 84894635693 scopus 로고    scopus 로고
    • http://abinit.org 2013
    • (2013)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.