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LDA Calculations Using a Basis of Gaussian Orbitals
Author(s) -
Briddon P.R.,
Jones R.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<131::aid-pssb131>3.0.co;2-m
Subject(s) - basis (linear algebra) , atomic orbital , gaussian , computer science , sto ng basis sets , basis set , statistical physics , linear combination of atomic orbitals , density functional theory , computational chemistry , physics , mathematics , quantum mechanics , chemistry , geometry , electron
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.