dorsal/arxiv
View SchemaPerturbation Theory on Top of Optimized Effective Potential Method
| Authors | P. Sule |
|---|---|
| Categories | |
| ArXiv ID | physics/9907031 |
| URL | https://arxiv.org/abs/physics/9907031 |
Abstract
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion using Rayleigh-Schrodinger (RS) perturbation theory (PT). The correlation potential is constructed from Moller-Plesset formulation of RS calculations. This naturally leads to a new iterative scheme when finite order perturbation theory is employed. The new iterative procedure can be taken as a self-consistent parameter-free DFT PT, and, as such, provides correlation energy which is explicitly functional of the self-consistent orbitals, eigenvalues and also of the exchange-correlation potential.
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"abstract": "We present a perturbative approach within the scope of Kohn-Sham density\nfunctional theory (DFT). The method is based on the exact exchange-only\noptimized effective potential method, and correlation is included via\nperturbation expansion using Rayleigh-Schrodinger (RS) perturbation theory\n(PT). The correlation potential is constructed from Moller-Plesset formulation\nof RS calculations. This naturally leads to a new iterative scheme when finite\norder perturbation theory is employed. The new iterative procedure can be taken\nas a self-consistent parameter-free DFT PT, and, as such, provides correlation\nenergy which is explicitly functional of the self-consistent orbitals,\neigenvalues and also of the exchange-correlation potential.",
"arxiv_id": "physics/9907031",
"authors": [
"P. Sule"
],
"categories": [
"physics.chem-ph"
],
"title": "Perturbation Theory on Top of Optimized Effective Potential Method",
"url": "https://arxiv.org/abs/physics/9907031"
},
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