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• W2897769890 abstract "In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of MP2 when employing the resolution-of-the-identity approximation (RI) for two-electron integrals. Those intermediates are obtained by substituting the occupied and virtual quaternion pseudo-density matrices of our previously proposed two-component atomic orbital-based MP2 (J. Chem. Phys. 145, 014107 (2016)) by the corresponding pivoted quaternion Cholesky factors. While working within the Kramers-restricted formalism, we obtain a formal spin-orbit overhead of 16 and 28 for the Coulomb and exchange contribution to the 2C MP2 correlation energy, respectively, compared to a non-relativistic (NR) spin-free CDD-MP2 implementation. This compact quaternion formulation could also be easily explored in any other algorithm to compute the 2C MP2 energy. The quaternion Cholesky factors become sparse for large molecules and, with a block-wise screening, block sparse-matrix multiplication algorithm, we observed an effective quadratic scaling of the total wall time for heavy-element containing linear molecules with increasing system size. The total run time for both 1C and 2C calculations was dominated by the contraction to the exchange energy. We have also investigated a bulky Te-containing supramolecular complex. For such bulky, three-dimensionally extended molecules the present screening scheme has a much larger prefactor and is less effective." @default.
• W2897769890 created "2018-10-26" @default.
• W2897769890 creator A5033351482 @default.
• W2897769890 creator A5039933961 @default.
• W2897769890 creator A5050604856 @default.
• W2897769890 date "2019-02-01" @default.
• W2897769890 modified "2023-10-18" @default.
• W2897769890 title "Relativistic Cholesky-decomposed density matrix MP2" @default.
• W2897769890 cites W1963683620 @default.
• W2897769890 cites W1972179432 @default.
• W2897769890 cites W1975938469 @default.
• W2897769890 cites W1979206729 @default.
• W2897769890 cites W1982140438 @default.
• W2897769890 cites W1982809301 @default.
• W2897769890 cites W1985691947 @default.
• W2897769890 cites W1987892543 @default.
• W2897769890 cites W1988091937 @default.
• W2897769890 cites W1989224265 @default.
• W2897769890 cites W1991608169 @default.
• W2897769890 cites W1991773260 @default.
• W2897769890 cites W1992207079 @default.
• W2897769890 cites W1996064028 @default.
• W2897769890 cites W2000120903 @default.
• W2897769890 cites W2000800233 @default.
• W2897769890 cites W2003962550 @default.
• W2897769890 cites W2012745909 @default.
• W2897769890 cites W2015115007 @default.
• W2897769890 cites W2018586657 @default.
• W2897769890 cites W2018674598 @default.
• W2897769890 cites W2018822344 @default.
• W2897769890 cites W2020056288 @default.
• W2897769890 cites W2023390323 @default.
• W2897769890 cites W2024113579 @default.
• W2897769890 cites W2024293339 @default.
• W2897769890 cites W2025670721 @default.
• W2897769890 cites W2039574885 @default.
• W2897769890 cites W2040047568 @default.
• W2897769890 cites W2043631126 @default.
• W2897769890 cites W2044591029 @default.
• W2897769890 cites W2044929560 @default.
• W2897769890 cites W2045843198 @default.
• W2897769890 cites W2046009103 @default.
• W2897769890 cites W2046679184 @default.
• W2897769890 cites W2049303112 @default.
• W2897769890 cites W2050116198 @default.
• W2897769890 cites W2050732837 @default.
• W2897769890 cites W2051390650 @default.
• W2897769890 cites W2051782820 @default.
• W2897769890 cites W2052803009 @default.
• W2897769890 cites W2055316829 @default.
• W2897769890 cites W2056361814 @default.
• W2897769890 cites W2058793545 @default.
• W2897769890 cites W2060680452 @default.
• W2897769890 cites W2062714310 @default.
• W2897769890 cites W2064798852 @default.
• W2897769890 cites W2067718414 @default.
• W2897769890 cites W2068210900 @default.
• W2897769890 cites W2069006374 @default.
• W2897769890 cites W2069545642 @default.
• W2897769890 cites W2077440180 @default.
• W2897769890 cites W2078146328 @default.
• W2897769890 cites W2079342417 @default.
• W2897769890 cites W2080353445 @default.
• W2897769890 cites W2082691688 @default.
• W2897769890 cites W2082993877 @default.
• W2897769890 cites W2085517065 @default.
• W2897769890 cites W2087864238 @default.
• W2897769890 cites W2088097249 @default.
• W2897769890 cites W2090658338 @default.
• W2897769890 cites W2092157292 @default.
• W2897769890 cites W2095420020 @default.
• W2897769890 cites W2099783770 @default.
• W2897769890 cites W2112793915 @default.
• W2897769890 cites W2119547517 @default.
• W2897769890 cites W2147303166 @default.
• W2897769890 cites W2288361686 @default.
• W2897769890 cites W2322639902 @default.
• W2897769890 cites W2336154471 @default.
• W2897769890 cites W2413083248 @default.
• W2897769890 cites W2567342479 @default.
• W2897769890 cites W2592944888 @default.
• W2897769890 cites W2608482576 @default.
• W2897769890 cites W2621161140 @default.
• W2897769890 cites W2729895185 @default.
• W2897769890 cites W2734506569 @default.
• W2897769890 cites W3099417843 @default.
• W2897769890 cites W3101170140 @default.
• W2897769890 cites W3102127896 @default.
• W2897769890 cites W3103254526 @default.
• W2897769890 cites W3187163767 @default.
• W2897769890 cites W4239569515 @default.
• W2897769890 cites W4243146380 @default.
• W2897769890 cites W4376848495 @default.
• W2897769890 doi "https://doi.org/10.1016/j.chemphys.2018.11.009" @default.
• W2897769890 hasPublicationYear "2019" @default.
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