A Variational Framework for Spectral Approximations of Kohn–Sham Density Functional Theory
| Autor: | Xin-Cindy Wang, Thomas Blesgen, Kaushik Bhattacharya, Michael Ortiz |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Discretization
Orbital-free density functional theory Mechanical Engineering Operator (physics) Mathematical analysis Kohn–Sham equations 02 engineering and technology Function (mathematics) 021001 nanoscience & nanotechnology 01 natural sciences Hybrid functional Mathematics (miscellaneous) 0103 physical sciences Applied mathematics Density functional theory 010306 general physics 0210 nano-technology Analysis Smoothing Mathematics |
| Zdroj: | Archive for Rational Mechanics and Analysis. 221:1035-1075 |
| ISSN: | 1432-0673 0003-9527 |
| DOI: | 10.1007/s00205-016-0978-y |
| Popis: | We reformulate the Kohn–Sham density functional theory (KSDFT) as a nested variational problem in the one-particle density operator, the electrostatic potential and a field dual to the electron density. The corresponding functional is linear in the density operator and thus amenable to spectral representation. Based on this reformulation, we introduce a new approximation scheme, termed spectral binning, which does not require smoothing of the occupancy function and thus applies at arbitrarily low temperatures. We prove convergence of the approximate solutions with respect to spectral binning and with respect to an additional spatial discretization of the domain. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|