Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory
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arXiv
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| Format: | Preprint |
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2005
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| _version_ | 1866910806087565312 |
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| author | Finley, James P. |
| author_facet | Finley, James P. |
| contents | 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 $ϕ_1$, where $v_s$ is the local, one-body potential from the Kohn--Sham equations, and $ϕ_1$ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|ϕ_1\ran$. In other words, $|ϕ_1\ran$ is the ground state eigenfunction of the noninteracting Schrödinger 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_physics_0506109 |
| institution | arXiv |
| publishDate | 2005 |
| record_format | arxiv |
| spellingShingle | Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory Finley, James P. Chemical Physics 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 $ϕ_1$, where $v_s$ is the local, one-body potential from the Kohn--Sham equations, and $ϕ_1$ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|ϕ_1\ran$. In other words, $|ϕ_1\ran$ is the ground state eigenfunction of the noninteracting Schrödinger 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. |
| title | Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/physics/0506109 |