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LDA Calculations Using a Basis of Gaussian Orbitals
physica status solidi (b) · 2000 · Vol. 217(1) · pp. 131–171
P. R. Briddon✉(Newcastle University)R. Jones(University of Exeter)
Abstract
In this paper we will consider some of the methods involved in carrying out density functional calculations within the framework of localised basis sets, specifically those of Gaussian type orbitals. Particular emphasis is placed on the methods used in the AIMPRO (Ab Initio Modelling PROgram) code, but mention is made of a number of developments and strategies used in other programs.
Chemical Thermodynamics and Molecular StructureCatalysis and Oxidation ReactionsHistory and advancements in chemistryBasis (linear algebra)Atomic orbitalGaussianComputer scienceSTO-nG basis setsBasis setStatistical physicsLinear combination of atomic orbitalsDensity functional theoryComputational chemistry
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