The exact electronic ground-state density and external potential are used to improve the accuracy of approximate density functionals. Our approach combines the advantages that the exact exchange-correlation energy functional is more local for full-coupling strength than for the coupling-constant average, and that knowledge of the exact virial can be used to reduce the exchange energy error by a factor of 2.
The information contained in the exact exchange potential of atoms as calculated in the optimized-potential model is used to analyze generalized approximations (GGA's) from a mi...
Starting from very accurate many-body wave functions, we have constructed essentially exact densities, exchange-correlation potentials, and components of the total energy for he...
An exact formal Kohn-Sham scheme is derived with the help of perturbation theory. Through the introduction of a basis set this Kohn-Sham scheme can be used to perform, in princi...
A new approximate form for the exchange-correlation energy functional is developed. The form is based on the density matrix expansion (DME) for the exchange functional [R. M. Ko...
Density functional approximations for the exchange-correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−E...
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