Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals.
J CHEM PHYS
6186 - 6194.
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.
|Title:||Atomic force algorithms in density functional theory electronic-structure techniques based on local orbitals|
|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
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
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