Cohesive properties of crystalline solids by the generalized gradient approximation
- 15 November 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 42 (15), 9357-9364
- https://doi.org/10.1103/physrevb.42.9357
Abstract
The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experimental values than results calculated with the local-density approximation, which usually overbinds. The improvement is mainly due to the better error-cancellation property of GGA.Keywords
This publication has 37 references indexed in Scilit:
- The density functional formalism, its applications and prospectsReviews of Modern Physics, 1989
- Beyond the local-density approximation in calculations of ground-state electronic propertiesPhysical Review B, 1983
- Easily Implementable Nonlocal Exchange-Correlation Energy FunctionalPhysical Review Letters, 1981
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B, 1976
- Correlation Energy of an Electron Gas with a Slowly Varying High DensityPhysical Review B, 1968
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964
- On the Interaction of Electrons in MetalsPhysical Review B, 1934