Tests of Perturbative DFT Total Energy Estimates Implemented in a Gaussian Basis

摘要

We derive and test an approximate expression for the Kohn-Sham eigenfunctions and total energy associated with a given exchange-correlation functional.The expression is closely related to the approximation given by Benoit et al.(Phys Rev Lett 2001,87,226401)but differs by removing an overly stringent orthogonality constraint.Tests on the Li,F,Ne,and Cr atoms done in Gaussian basis sets suggest that the approach is promising,particularly as an alternative to conventional self-consistent field or to the Harris scheme(Phys Rev B 1985,31,1770).