Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods
| Autor: | Jaewook Kim, Jaechang Lim, Sungwoo Kang, Woo Youn Kim, Sang-Yeon Hwang |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
010304 chemical physics Computation Operator (physics) General Physics and Astronomy Kohn–Sham equations Potential method Time-dependent density functional theory 010402 general chemistry 01 natural sciences 0104 chemical sciences Hybrid functional Fock space Quantum nonlocality Hardware and Architecture 0103 physical sciences Statistical physics |
| Zdroj: | Computer Physics Communications. 230:21-26 |
| ISSN: | 0010-4655 |
| DOI: | 10.1016/j.cpc.2018.04.010 |
| Popis: | Real-space methods have not been suitable for hybrid density functional calculations due to high cost coming from the nonlocality of Fock operator. Here we propose a practical approach for fast computation. The key is to use a strictly local Kohn–Sham potential that can be deduced from any hybrid functional using the optimized effective potential method. This new approach improved the computation speed of the global and range-separated hybrid methods up to 30 and 80 times, respectively. As a result, accurate prediction of the size-dependent excitonic spectra of Si quantum dots became feasible. |
| Databáze: | OpenAIRE |
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