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Lookup NU author(s): Professor Patrick Briddon
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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.
Author(s): Briddon PR, Jones R
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi (B) Basic Research
ISSN (print): 0370-1972
ISSN (electronic): 1521-3951
Publisher: Wiley - VCH Verlag GmbH & Co