Data reduction schemes in davidson subspace diagonalization for MR-CI

Wilfried N. Gansterer, Wolfgang Kreuzer, Hans Lischka

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

In this paper, we investigate several data reduction schemes to improve the computational efficiency in the multi reference configuration interaction (MR-CI) method, one of the main quantum chemical approaches for solving the electronic Schrödinger equation, The basic idea is to take advantage of the often relatively low accuracy requirements on the solution of the resulting large eigenvalue problem, whose dimension may reach several hundred millions or even more. We will discuss some approaches to reduce the amount of data to be accessed and to be transferred within the Davidson subspace diagonalization method. We also show experimental results achieved with the COLUMBUS code.

Original languageEnglish
Title of host publicationLarge-Scale Scientific Computing - 5th International Conference, LSSC 2005, Revised Papers
Pages564-571
Number of pages8
DOIs
StatePublished - 2006
Event5th International Conference on Large-Scale Scientific Computing, LSSC 2005 - Sozopol, Bulgaria
Duration: Jun 6 2005Jun 10 2005

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume3743 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference5th International Conference on Large-Scale Scientific Computing, LSSC 2005
CountryBulgaria
CitySozopol
Period06/6/0506/10/05

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