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- W3195251673 abstract "In large-scale quantum-chemical calculations, the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite magnetic field is employed, this problem becomes even more pronounced because of the reduced permutational symmetry and the need to work with complex integrals and wave function parameters. One way to alleviate the problem is to employ a Cholesky decomposition (CD) to the complex ERIs over gauge-including atomic orbitals. The CD scheme establishes favorable compression rates by selectively discarding linearly dependent product densities from the chosen basis set while maintaining a rigorous and robust error control. This error control constitutes the main advantage over conceptually similar methods such as density fitting, which relies on employing pre-defined auxiliary basis sets. We implemented the use of the CD in the framework of finite-field (ff) Hartree-Fock and ff second-order Møller-Plesset perturbation theory (MP2). Our work demonstrates that the CD compression rates are particularly beneficial in calculations in the presence of a finite magnetic field. The ff-CD-MP2 scheme enables the correlated treatment of systems with more than 2000 basis functions in strong magnetic fields within a reasonable time span." @default.
- W3195251673 created "2021-08-30" @default.
- W3195251673 creator A5034771602 @default.
- W3195251673 creator A5045651534 @default.
- W3195251673 date "2022-01-27" @default.
- W3195251673 modified "2023-09-30" @default.
- W3195251673 title "Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields" @default.
- W3195251673 cites W135867663 @default.
- W3195251673 cites W1486281155 @default.
- W3195251673 cites W1708984004 @default.
- W3195251673 cites W1970040244 @default.
- W3195251673 cites W1974834626 @default.
- W3195251673 cites W1979206729 @default.
- W3195251673 cites W1982356449 @default.
- W3195251673 cites W1982900726 @default.
- W3195251673 cites W1985122440 @default.
- W3195251673 cites W1986537104 @default.
- W3195251673 cites W1993077801 @default.
- W3195251673 cites W1996064028 @default.
- W3195251673 cites W1997684194 @default.
- W3195251673 cites W2001332613 @default.
- W3195251673 cites W2003627206 @default.
- W3195251673 cites W2011079470 @default.
- W3195251673 cites W2013183108 @default.
- W3195251673 cites W2016293616 @default.
- W3195251673 cites W2028134071 @default.
- W3195251673 cites W2028594039 @default.
- W3195251673 cites W2029993412 @default.
- W3195251673 cites W2031301148 @default.
- W3195251673 cites W2038305447 @default.
- W3195251673 cites W2040886698 @default.
- W3195251673 cites W2044940178 @default.
- W3195251673 cites W2045214161 @default.
- W3195251673 cites W2050036547 @default.
- W3195251673 cites W2050068890 @default.
- W3195251673 cites W2051582030 @default.
- W3195251673 cites W2055441874 @default.
- W3195251673 cites W2061185046 @default.
- W3195251673 cites W2062714310 @default.
- W3195251673 cites W2063512590 @default.
- W3195251673 cites W2066447774 @default.
- W3195251673 cites W2069006374 @default.
- W3195251673 cites W2074425494 @default.
- W3195251673 cites W2078146328 @default.
- W3195251673 cites W2081301280 @default.
- W3195251673 cites W2082993877 @default.
- W3195251673 cites W2083206954 @default.
- W3195251673 cites W2085531136 @default.
- W3195251673 cites W2085884874 @default.
- W3195251673 cites W2086327402 @default.
- W3195251673 cites W2088321799 @default.
- W3195251673 cites W2090957649 @default.
- W3195251673 cites W2092755741 @default.
- W3195251673 cites W2106495124 @default.
- W3195251673 cites W2112443529 @default.
- W3195251673 cites W2147303166 @default.
- W3195251673 cites W2148284063 @default.
- W3195251673 cites W2159839123 @default.
- W3195251673 cites W2211520716 @default.
- W3195251673 cites W2282011270 @default.
- W3195251673 cites W2488270228 @default.
- W3195251673 cites W2567342479 @default.
- W3195251673 cites W2607487669 @default.
- W3195251673 cites W2610071770 @default.
- W3195251673 cites W2734955218 @default.
- W3195251673 cites W2741155953 @default.
- W3195251673 cites W2791183269 @default.
- W3195251673 cites W2884497122 @default.
- W3195251673 cites W2902935039 @default.
- W3195251673 cites W2903135859 @default.
- W3195251673 cites W2905324851 @default.
- W3195251673 cites W2935577838 @default.
- W3195251673 cites W2947413891 @default.
- W3195251673 cites W2953580630 @default.
- W3195251673 cites W2963512567 @default.
- W3195251673 cites W3003836320 @default.
- W3195251673 cites W3009985446 @default.
- W3195251673 cites W3023087478 @default.
- W3195251673 cites W3025424660 @default.
- W3195251673 cites W3033607892 @default.
- W3195251673 cites W3093464858 @default.
- W3195251673 cites W3100100249 @default.
- W3195251673 cites W3100370963 @default.
- W3195251673 cites W3115633933 @default.
- W3195251673 cites W3136249268 @default.
- W3195251673 cites W3174975366 @default.
- W3195251673 cites W3181074484 @default.
- W3195251673 cites W3182619260 @default.
- W3195251673 cites W3193601121 @default.
- W3195251673 cites W3196560433 @default.
- W3195251673 cites W3197300681 @default.
- W3195251673 cites W3208490293 @default.
- W3195251673 cites W4200601065 @default.
- W3195251673 doi "https://doi.org/10.1063/5.0076588" @default.
- W3195251673 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35105060" @default.
- W3195251673 hasPublicationYear "2022" @default.
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