Easily implementable nonlocal exchange-correlation energy functional

An exchange-correlation functional for nonuniform electronic systems is developed which provides an easily implementable correction to the local density approximation. It is applied to metallic surface energies, as well as to self-consistent atomic calculations which include the ground-state energies of a number of atoms, plus the removal energies for 1s, 2s, 3s, 4s, 2p, 3p, and 3d electrons. In all cases tried a substantial improvement was found. © 1981 The American Physical Society.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...