dorsal/arxiv
View SchemaExpressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
| Authors | James P. Finley |
|---|---|
| Categories | |
| ArXiv ID | physics/0506109 |
| URL | https://arxiv.org/abs/physics/0506109 |
Abstract
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$, where $v_s$ is the local, one-body potential from the Kohn--Sham equations, and $\phi_1$ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|\phi_1\ran$. In other words, $|\phi_1\ran$ is the ground state eigenfunction of the noninteracting Schr\"odinger equation with the one-body potential $v_s$. For simplicity, we only consider noninteracting states that are closed-shell states and interacting states that are nondegenerate, singlet ground-states.
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"abstract": "The State--Specific Kohn--Sham Density Functional Theory\n[arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation\npotential $\\vxc$ and exchange-correlation energy $\\Eco$ as explicit functionals\nof $v_s$ and $\\phi_1$, where $v_s$ is the local, one-body potential from the\nKohn--Sham equations, and $\\phi_1$ is the spinless one-particle density matrix\nfrom the Kohn--Sham noninteracting state, say $|\\phi_1\\ran$. In other words,\n$|\\phi_1\\ran$ is the ground state eigenfunction of the noninteracting\nSchr\\\"odinger equation with the one-body potential $v_s$. For simplicity, we\nonly consider noninteracting states that are closed-shell states and\ninteracting states that are nondegenerate, singlet ground-states.",
"arxiv_id": "physics/0506109",
"authors": [
"James P. Finley"
],
"categories": [
"physics.chem-ph"
],
"title": "Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory",
"url": "https://arxiv.org/abs/physics/0506109"
},
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