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Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals

Miyazaki, T; Bowler, DR; Choudhury, R; Gillan, MJ; (2004) Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals. J CHEM PHYS , 121 (13) 6186 - 6194. 10.1063/1.1787832.

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Abstract

Electronic structure methods based on density-functional theory, pseudopotentials, and local-orbital basis sets offer a hierarchy of techniques for modeling complex condensed-matter systems with a wide range of precisions and computational speeds. We analyze the relationships between the algorithms for atomic forces in this hierarchy of techniques, going from empirical tight-binding through ab initio tight-binding to full ab initio. The analysis gives a unified overview of the force algorithms as applied within techniques based either on diagonalization or on linear-scaling approaches. The use of these force algorithms is illustrated by practical calculations with the CONQUEST code, in which different techniques in the hierarchy are applied in a concerted manner. (C) 2004 American Institute of Physics.

Type:Article
Title:Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals
DOI:10.1063/1.1787832
Keywords:PLESSET PERTURBATION-THEORY, LINEAR SCALING COMPUTATION, BINDING MOLECULAR-DYNAMICS, FAST MULTIPOLE METHOD, PARTICLE MESH EWALD, TIGHT-BINDING, GAUSSIAN-ORBITALS, SYSTEM-SIZE, ENERGY GRADIENTS, HARTREE-FOCK
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology

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