Localised spherical-wave basis set for O(N) total-energy pseudopotential calculations

Computer Physics Communications

Volumn 102, Issue 1-3, 1997, Pages 17-27

  Haynes, P D ^a   Payne, M C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

FUNCTIONS; INTEGRAL EQUATIONS; MATRIX ALGEBRA; SET THEORY;

LOCALIZED SPHERICAL WAVE BASIS SET; TOTAL ENERGY PSEUDOPOTENTIAL CALCULATION;

NATURAL SCIENCES COMPUTING;

EID: 0031547842     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(97)00028-3     Document Type: Article

References (5)

1. W. Kohn, Density functional and density matrix method scaling linearly with the number of atoms, Phys. Rev. Lett. 76 (1996) 3168.
2. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys. 64 (1992) 1045.
3. N. Troullier and José Luís Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B 43 (1991) 1993.
4. M. Abramowitz and I. Stegun, Handbook of Mathematical Functions (Dover, New York, 1965).
5. R. Courant and D. Hilbert, Methods of Mathematical Physics, Vol. 1, 1st ed. (Interscience Publishers, New York, 1953) pp. 535-545.