ar X iv : c on d - m at / 0 20 90 06 v 1 3 1 A ug 2 00 2 Exact - Exchange Density Functional Theory applied to a strongly inhomogeneous electron gas
نویسندگان
چکیده
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.
منابع مشابه
ar X iv : c on d - m at / 0 21 13 44 v 1 1 6 N ov 2 00 2 Exact - exchange density - functional theory for quasi - two - dimensional electron gases
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without approximations. When more subbands are occupied the exact-exchange potential is obtained numerically. The theory shows that, in contradiction with LDA, the exac...
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