Potential-functional theory is an intriguing alternative to density-functional theory for solving electronic-structure 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.
|Original language||American English|
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|State||Published - 27 Aug 2015|
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© 2015 American Physical Society.