Interpolating wavelets in Kohn-Sham electronic structure calculations

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Abstract

In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.
Original languageEnglish
Title of host publicationComputational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I
EditorsV.N. Alexandrov, xx et al., B.A. Juliano, R.S. Renner, C.J. Kenneth Tan
Place of PublicationBerlin
PublisherSpringer
Pages541-550
ISBN (Print)3-540-42232-3
DOIs
Publication statusPublished - 2001

Publication series

NameLecture Notes in Computer Science
Volume2073
ISSN (Print)0302-9743

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