Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 7-Day Trial for You or Your Team.

Learn More →

Generalized Gradient Approximation Made Simple

Generalized Gradient Approximation Made Simple Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review Letters American Physical Society (APS)

Generalized Gradient Approximation Made Simple

Download PDF
4 pages

Loading next page...
 
/lp/american-physical-society-aps/generalized-gradient-approximation-made-simple-yavUGPf9Zr

References

References for this paper are not available at this time. We will be adding them shortly, thank you for your patience.

Publisher
American Physical Society (APS)
Copyright
Copyright © 1996 The American Physical Society
ISSN
1079-7114
DOI
10.1103/PhysRevLett.77.3865
Publisher site
See Article on Publisher Site

Abstract

Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential.

Journal

Physical Review Letters – American Physical Society (APS)

Published: Oct 28, 1996

There are no references for this article.