Kinetic energy density functionals from models for the one-electron reduced density matrix

Abstract

Orbital-free kinetic energy functionals can be constructed by writing the one-electron reduced density matrix as an approximate functional of the ground-state electron density. In order to utilize this strategy, one needs to impose appropriate Nrepresentability constraints upon the model 1-electron reduced density matrix. We present several constraints of this sort here, themost powerful of which is based upon the March-Santamaria identity for the local kinetic energy.