Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866910921373253632 |
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| author | Khanna, Vaibhav Kanungo, Bikash Hatch, Jeffrey Kammeraad, Joshua Zimmerman, Paul M. |
| author_facet | Khanna, Vaibhav Kanungo, Bikash Hatch, Jeffrey Kammeraad, Joshua Zimmerman, Paul M. |
| contents | Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration interaction in a Slater orbital basis. The orbital-averaged potentials accurately capture key features of vxc, including the asymptotic negative one over r decay and the step discontinuity associated with integer electron transitions for the series of atoms He through Ne. Exchange-correlation energy densities exc are produced through an aufbau path integral. The energy densities reach good agreement with total Exc values. By providing full configuration interaction-derived Kohn-Sham quantities, including vxc, exc, and step contributions, this workflow can be instrumental in the development of improved XC functionals that bridge wavefunction-level accuracy with the computational efficiency of density functional theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_10262 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration Khanna, Vaibhav Kanungo, Bikash Hatch, Jeffrey Kammeraad, Joshua Zimmerman, Paul M. Chemical Physics Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration interaction in a Slater orbital basis. The orbital-averaged potentials accurately capture key features of vxc, including the asymptotic negative one over r decay and the step discontinuity associated with integer electron transitions for the series of atoms He through Ne. Exchange-correlation energy densities exc are produced through an aufbau path integral. The energy densities reach good agreement with total Exc values. By providing full configuration interaction-derived Kohn-Sham quantities, including vxc, exc, and step contributions, this workflow can be instrumental in the development of improved XC functionals that bridge wavefunction-level accuracy with the computational efficiency of density functional theory. |
| title | Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2502.10262 |