0132841 - FZU-D 20000095 RIV DE eng J - Journal Article
Šimůnek, Antonín - Vackář, Jiří - Kunc, K. - Hutter, J.
Soft norm-conserving pseudopotential for carbon.
European Physical Journal B. Roč. 14, - (2000), s. 245-249. ISSN 1434-6028. E-ISSN 1434-6036
R&D Projects: GA AV ČR IAA1010717; GA AV ČR IAA1010906
Institutional research plan: CEZ:AV0Z1010914
Subject RIV: BE - Theoretical Physics
Impact factor: 2.077, year: 2000

A soft, norm-conserving psudopotential for carbon is presented and its performance tested by calculations on atomic states and on diamond: electronic energy levels of different atomic configurations, equilibrium lattice constant, bulk modulus, and the TA(X) frozen-phonon frequency are accuratela reproduced.
Permanent Link: http://hdl.handle.net/11104/0030838