Interpolating wavelets in kohn-sham electronic structure calculations

A. J. Markvoort, R. Pino, P. A.J. Hilbers

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations

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 Schr¨odinger equation. Example calculations for small molecules are given to show the validity of the method.

Original languageEnglish (US)
Title of host publicationComputational Science - ICCS 2001 - International Conference, 2001, Proceedings
EditorsVassil N. Alexandrov, Jack J. Dongarra, Benjoe A. Juliano, René S. Renner, C.J. Kenneth Tan
PublisherSpringer-Verlag
Pages541-550
Number of pages10
ISBN (Print)3540422323, 9783540422327
DOIs
StatePublished - 2001
EventInternational Conference on Computational Science, ICCS 2001 - San Francisco, United States
Duration: May 28 2001May 30 2001

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume2073
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

ConferenceInternational Conference on Computational Science, ICCS 2001
Country/TerritoryUnited States
CitySan Francisco
Period5/28/015/30/01

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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