期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 5, 页码 2053-2062出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct501128u
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资金
- Academy of Finland [137460, 275845]
- Computational Science Research Programme [LASTU/258258]
- Direct For Mathematical & Physical Scien
- Division Of Physics [1205923] Funding Source: National Science Foundation
- Division Of Physics
- Direct For Mathematical & Physical Scien [1205635] Funding Source: National Science Foundation
- Academy of Finland (AKA) [137460, 137460] Funding Source: Academy of Finland (AKA)
We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total HartreeFock energies obtained from reference GTO-based calculations are reproduced within 10(-4) E-h to 10(-8) E-h for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.
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