74 search results - page 1 / 15 » Numerical Methods for Electronic Structure Calculations of M... |
SIAMREV
2010
12 years 11 months ago
2010
SIAMSC
2011
12 years 7 months ago
2011
Abstract. An efficient parallel algorithm is presented and tested for computing selected components of H−1 where H has the structure of a Hamiltonian matrix of two-dimensional la...
CDES
2006
13 years 6 months ago
2006
: Over the last three decades there has been significant progress in the first principles methods for calculating the properties of materials at the quantum level. They have largel...
JCC
2008
13 years 4 months ago
2008
: For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of ele...
CANDC
2002
ACM
13 years 4 months ago
2002
ACM
This paper presents the Vienna ab initio simulation package (VASP) data viewer, a desktop 3D visualization application for the analysis of valence electronic structure information...