Exact-Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas

Abstract

A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art Variational Quantum Monte Carlo (VMC) numerical simulations for a three-dimensional electron gas under a strong external potential. The VMC results, extremely demanding from the computational point of view, could be considered as a benchmark for the present theory. We observe a remarkable qualitative and quantitative agreement between both methods from the comparison of the exchange-hole densities, exchange-energy densities, and total exchange-energies per particle. This agreement is increasingly improved with the strength of the external potential when the electron gas becomes quasi-two-dimensional.

17 pages, 5 figures, submitted to PRB

References in corpus (3)

• Many-body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces
• Exchange instability of the two-dimensional electron gas in semiconductor quantum wells
• Exact-exchange density-functional theory for quasi-two-dimensional electron gases

Cited by in corpus (5)

• Position-dependent exact-exchange energy for slabs and semi-infinite jellium
• Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas
• Evidence of breakdown of the spin symmetry in diluted 2D electron gases
• Evidence of spontaneous spin polarization in the two-dimensional electron gas
• Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface