Generalized Gradient Approximation Made Simple

Volume: 77, Issue: 18, Pages: 3865 - 3868
Published: Oct 28, 1996
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...
Paper Details
Title
Generalized Gradient Approximation Made Simple
Published Date
Oct 28, 1996
Volume
77
Issue
18
Pages
3865 - 3868
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