Nonequivalence of the generalized gradient approximations PBE and PW91
نویسندگان
چکیده
منابع مشابه
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...
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Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...
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