ScholarLens Back to search
1989•The Journal of Chemical PhysicsRequires access

Unlimited full configuration interaction calculations

Peter J. Knowles, Nicholas Charles Handy

Open publisher page 120 citations

Abstract

In very large full configuration interaction (full CI), nearly all of the CI coefficients are very small. Calculations, using a newly developed algorithm which exploits this fact, on NH3 with a DZP basis are reported, involving 2×108 Slater determinants. Such calculations are impossible with other existing full CI codes. The new algorithm opens up the opportunity of full CI calculations which are unlimited in size.

About this research paper

What this paper is about

In very large full configuration interaction (full CI), nearly all of the CI coefficients are very small. Calculations, using a newly developed algorithm which exploits this fact, on NH3 with a DZP basis are reported, involving 2×108 Slater determinants. Such calculations are impossible with other existing full CI codes. The new algorithm opens up the opportunity of full CI calculations which are unlimited in size.

Why it matters

OpenAlex reports 120 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

In very large full configuration interaction (full CI), nearly all of the CI coefficients are very small. Calculations, using a newly developed algorithm which exploits this fact, on NH3 with a DZP basis are reported, involving 2×108 Slater determinants. Such calculations are impossible with other existing full CI codes. The new algorithm opens up the opportunity of full CI calculations which are unlimited in size.

Key concepts: Full configuration interaction, Configuration interaction, Exploit, Computer science, Basis (linear algebra), Algorithm, Statistical physics, Physics

Related papers

Related paper 1Related paper 2
Back to paper searchBrowse research topicsOriginal source
Unlimited full configuration interaction calculations — Research Paper | ScholarLens