Orbital-free functional with sub-milliHartree errors for slabs
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866916132120690688 |
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| author | Okun, Pavel Cancio, Antonio C. Burke, Kieron |
| author_facet | Okun, Pavel Cancio, Antonio C. Burke, Kieron |
| contents | Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum oscillations missed by standard semilocal density functionals. Because these account for the derivative discontinuity, chemical accuracy is achieved at fourth-order. The implications for both orbital-free electronic structure and exchange-correlation approximations are discussed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2304_11115 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Orbital-free functional with sub-milliHartree errors for slabs Okun, Pavel Cancio, Antonio C. Burke, Kieron Materials Science Quantum Physics Using principles of asymptotic analysis, we derive the exact leading corrections to the Thomas-Fermi kinetic energy approximation for Kohn-Sham electrons for slabs. This asymptotic expansion approximation includes crucial quantum oscillations missed by standard semilocal density functionals. Because these account for the derivative discontinuity, chemical accuracy is achieved at fourth-order. The implications for both orbital-free electronic structure and exchange-correlation approximations are discussed. |
| title | Orbital-free functional with sub-milliHartree errors for slabs |
| topic | Materials Science Quantum Physics |
| url | https://arxiv.org/abs/2304.11115 |