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LDA calculations using a basis of Gaussian orbitals

Lookup NU author(s): Professor Patrick Briddon

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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.

Publication metadata

Author(s): Briddon PR, Jones R

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (B) Basic Research

Year: 2000

Volume: 217

Issue: 1

Pages: 131-171

ISSN (print): 0370-1972

ISSN (electronic): 1521-3951

Publisher: Wiley - VCH Verlag GmbH & Co

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