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.
Calculations have been performed using the generalized-gradient approximation (GGA) for the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within density-...
We present a comparison between the local-spin-density approximation and the generalized gradient approximation for the calculation of cohesive and electronic properties of tran...
We have computed cohesive properties for Si, Ge, and GaAs in the framework of pseudopotential density-functional theory, including gradient corrections to the local-density appr...
Abstract In this article, the results of a recently implemented DFT a posteriori and Kohn‐Sham ( KS ) linear combination of atomic orbital computational scheme for solids are pr...
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
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