Theory Department
Max Planck Institute of Microstructure Physics
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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