Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities
| Autor: | Kieron Burke, Ryan J. McCarty, Robert Evans, Steven R. White, Ryan Pederson, Dennis Perchak, Yiheng Qiu |
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| Rok vydání: | 2020 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Sequence FOS: Physical sciences General Physics and Astronomy Conditional probability Electron Computational Physics (physics.comp-ph) Warm dense matter 01 natural sciences Ion Condensed Matter::Materials Science Physics - Chemical Physics Quantum mechanics 0103 physical sciences Physics::Atomic and Molecular Clusters Density functional theory Physics::Chemical Physics 010306 general physics Physics - Computational Physics Energy (signal processing) Energy functional |
| Zdroj: | Physical Review Letters. 125 |
| ISSN: | 1079-7114 0031-9007 |
| DOI: | 10.1103/physrevlett.125.266401 |
| Popis: | Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP-DFT calculations can overcome the convergence problems of Kohn-Sham DFT. 6 pages, 3 figures, 2 tables |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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