Elliott, P., Cangi, A., Pittalis, S., Gross, E. K. U., Burke, K.
Almost exact exchange at almost no computational cost in electronic structure
Physical Review A 92, (2),pp 022513/1-5 (2015)
Potential-functional theory is an intriguing alternative to density-functional theory for solving electronicstructure
problems. We derive and solve equations using interacting potential functionals. A semiclassical
approximation to exchange in one dimension with hard-wall boundary conditions is found to be almost exact
(compared to standard density-functional approximations). The variational stability of this approximation is
tested, and its far greater accuracy relative to the local-density approximation demonstrated. Even a fully
orbital-free potential-functional calculation yields little error relative to exact exchange, for more than one
orbital.
TH-2015-33