Efficient O ( N ) integration for all-electron electronic structure calculation using numeric basis functions - Havu, V.; Blum, V.; Havu, P.; Scheffler, M. (Journal of computational physics, 2009)
Keywords: ALGORITHMS; Atom-centered basis functions; Computational techniques; DENSITY FUNCTIONAL METHOD; Density functional theory; ELECTRONIC STRUCTURE; Electronic structure theory; ELECTRONS; Exact sciences and technology; FUNCTIONS; MATHEMATICAL METHODS AND COMPUTING; Mathematical methods in physics; Numerical integration grid; Physics; Spatial partitioning; 71.15.Dx; 02.60.Jh; 71.15.Ap; Density functional theory; Spatial partitioning; Electronic structure theory; Atom-centered basis functions; Numerical integration grid; Numerical integration; Calculation methods; Algorithms; Density functional method; Calculation; Performance