System-Specific Separable Basis Based on Tucker Decomposition:Application to Density Functional Calculations

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For fast density functional calculations, a suitablebasis that can accurately represent the orbitals within a reasonablenumber of dimensions is essential. Here, we propose a new type ofbasis constructed from Tucker decomposition of afinite-difference(FD) Hamiltonian matrix, which is intended to reflect the systeminformation implied in the Hamiltonian matrix and satisfiesorthonormality and separability conditions. By introducing thesystem-specific separable basis, the computation time for FD densityfunctional calculations for seven two- and three-dimensionalperiodic systems was reduced by a factor of 2-71 times, whilethe errors in both the atomization energy per atom and the band gap were limited to less than 0.1 eV. The accuracy and speed of thedensity functional calculations with the proposed basis can be systematically controlled by adjusting the rank size of Tuckerdecomposition.
Publisher
AMER CHEMICAL SOC
Issue Date
2022-05
Language
English
Article Type
Article
Citation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.18, no.5, pp.2875 - 2884

ISSN
1549-9618
DOI
10.1021/acs.jctc.1c01263
URI
http://hdl.handle.net/10203/296907
Appears in Collection
CH-Journal Papers(저널논문)
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