Complexity reduction in density functional theory: Locality in space and energy.
| Autor: | Dawson W; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Kawashima E; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Ratcliff LE; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom., Kamiya M; Faculty of Regional Studies, Gifu University, Gifu 501-1132, Japan., Genovese L; University Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38000 Grenoble, France., Nakajima T; RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Apr 28; Vol. 158 (16). |
| DOI: | 10.1063/5.0142652 |
| Abstrakt: | We present recent developments of the NTChem program for performing large scale hybrid density functional theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed complexity reduction framework to assess the impact of basis set and functional choice on its measures of fragment quality and interaction. We further exploit the all electron representation to study system fragmentation in various energy envelopes. Building off this analysis, we propose two algorithms for computing the orbital energies of the Kohn-Sham Hamiltonian. We demonstrate that these algorithms can efficiently be applied to systems composed of thousands of atoms and as an analysis tool that reveals the origin of spectral properties. (© 2023 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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