Format

Send to

Choose Destination
See comment in PubMed Commons below
J Chem Phys. 2006 Aug 21;125(7):074116.

A near linear-scaling smooth local coupled cluster algorithm for electronic structure.

Author information

1
Biophysics Program, University of California, Berkeley, California 94720, USA. subotnik@post.harvard.edu

Abstract

We demonstrate near linear scaling of a new algorithm for computing smooth local coupled-cluster singles-doubles (LCCSD) correlation energies of quantum mechanical systems. The theory behind our approach has been described previously, [J. Subotnik and M. Head-Gordon, J. Chem. Phys. 123, 064108 (2005)], and requires appropriately multiplying standard iterative amplitude equations by a bump function, creating local amplitude equations (which are smooth according to the implicit function theorem). Here, we provide an example that this theory works in practice: we show that our algorithm leads to smooth potential energy surfaces and yields large computational savings. As an example, we apply our LCCSD approach to measure the post-MP2 correction to the energetic gap between two different alanine tetrapeptide conformations.

PMID:
16942331
DOI:
10.1063/1.2336426
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Institute of Physics
    Loading ...
    Support Center