eCommons

 

Scalable Parallel Electronic Structure Calculations on the IBM SP2

Other Titles

Abstract

We have developed a highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantages of the natural parallelism in quantum chemistry problems to obtain very high performance even on a large number of processors. Most of the terms which scale cubically with respect to the number of atoms have been eliminated allowing the treatment of very large systems. It uses one of the most precise versions of Density Functional Theory, namely Self-Interaction Corrected Density Functional Theory.

Journal / Series

Volume & Issue

Description

Sponsorship

Date Issued

1996-08

Publisher

Cornell University

Keywords

theory center

Location

Effective Date

Expiration Date

Sector

Employer

Union

Union Local

NAICS

Number of Workers

Committee Chair

Committee Co-Chair

Committee Member

Degree Discipline

Degree Name

Degree Level

Related Version

Related DOI

Related To

Related Part

Based on Related Item

Has Other Format(s)

Part of Related Item

Related To

Related Publication(s)

Link(s) to Related Publication(s)

References

Link(s) to Reference(s)

Previously Published As

http://techreports.library.cornell.edu:8081/Dienst/UI/1.0/Display/cul.tc/96-254

Government Document

ISBN

ISMN

ISSN

Other Identifiers

Rights

Rights URI

Types

technical report

Accessibility Feature

Accessibility Hazard

Accessibility Summary

Link(s) to Catalog Record