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• W3171904911 endingPage "e1936250" @default.
• W3171904911 startingPage "e1936250" @default.
• W3171904911 abstract "Recently, a selected vibrational configuration interaction method was introduced where the selection of the vibrational basis was performed using the heat-bath algorithm (VHCI). This method was adapted from the heat-bath configuration interaction (HCI) method used to solve the electronic Schrödinger equation. The selection algorithm in electronic HCI exploits the fact that most nonzero Hamiltonian matrix elements correspond to a double electronic excitation from one determinant to another and have values equal to the two-electron molecular orbital integrals such that they can be computed once, sorted, stored, and easily accessed later using a dictionary data structure. However, the Hamiltonian matrix elements in VHCI are more complicated than their electronic HCI counterparts, which lead to the possibility of different VHCI implementations. We explore one such implementation. The most significant differences compared to the original VHCI implementation is that we (i) explicitly compute all one- and two-quanta excitations, (ii) include all occupation-number contributions to the Hamiltonian matrix elements, and (iii) add individual Hartree product basis functions to the variational space rather than multiple basis functions as determined by operator products. We apply the new VHCI algorithm to ethylene oxide and naphthalene and achieve good accuracy relative to previous results at a modest computational cost." @default.
• W3171904911 created "2021-06-22" @default.
• W3171904911 creator A5002305884 @default.
• W3171904911 creator A5042465041 @default.
• W3171904911 date "2021-06-03" @default.
• W3171904911 modified "2023-09-24" @default.
• W3171904911 title "An alternative formulation of vibrational heat-bath configuration interaction" @default.
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• W3171904911 cites W1972132283 @default.
• W3171904911 cites W1973099933 @default.
• W3171904911 cites W1973261199 @default.
• W3171904911 cites W1973463640 @default.
• W3171904911 cites W1980952787 @default.
• W3171904911 cites W1982516862 @default.
• W3171904911 cites W1983075444 @default.
• W3171904911 cites W1994355859 @default.
• W3171904911 cites W1994833737 @default.
• W3171904911 cites W1999035781 @default.
• W3171904911 cites W2002016983 @default.
• W3171904911 cites W2003061759 @default.
• W3171904911 cites W2014088055 @default.
• W3171904911 cites W2015325351 @default.
• W3171904911 cites W2023038967 @default.
• W3171904911 cites W2025017695 @default.
• W3171904911 cites W2025520081 @default.
• W3171904911 cites W2031249581 @default.
• W3171904911 cites W2032847801 @default.
• W3171904911 cites W2033134911 @default.
• W3171904911 cites W2034649015 @default.
• W3171904911 cites W2034854885 @default.
• W3171904911 cites W2035093537 @default.
• W3171904911 cites W2036166425 @default.
• W3171904911 cites W2056094019 @default.
• W3171904911 cites W2057785791 @default.
• W3171904911 cites W2059110225 @default.
• W3171904911 cites W2063705613 @default.
• W3171904911 cites W2068138322 @default.
• W3171904911 cites W2068982728 @default.
• W3171904911 cites W2071523997 @default.
• W3171904911 cites W2072227016 @default.
• W3171904911 cites W2073181637 @default.
• W3171904911 cites W2079403029 @default.
• W3171904911 cites W2085190132 @default.
• W3171904911 cites W2087242981 @default.
• W3171904911 cites W2109128643 @default.
• W3171904911 cites W2121470516 @default.
• W3171904911 cites W2160665666 @default.
• W3171904911 cites W2182478788 @default.
• W3171904911 cites W2224035780 @default.
• W3171904911 cites W2300147658 @default.
• W3171904911 cites W2332345788 @default.
• W3171904911 cites W2415271543 @default.
• W3171904911 cites W2416570751 @default.
• W3171904911 cites W2464791347 @default.
• W3171904911 cites W2518439586 @default.
• W3171904911 cites W2519565134 @default.
• W3171904911 cites W2530304178 @default.
• W3171904911 cites W2592893046 @default.
• W3171904911 cites W2599353884 @default.
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• W3171904911 cites W2602667826 @default.
• W3171904911 cites W2619090350 @default.
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• W3171904911 cites W2810875616 @default.
• W3171904911 cites W2886490333 @default.
• W3171904911 cites W2889856662 @default.
• W3171904911 cites W2950268431 @default.
• W3171904911 cites W2964988595 @default.
• W3171904911 cites W2982151216 @default.
• W3171904911 cites W3000754887 @default.
• W3171904911 cites W3008599832 @default.
• W3171904911 cites W3011423355 @default.
• W3171904911 cites W3020480711 @default.
• W3171904911 cites W3046922941 @default.
• W3171904911 cites W3099069093 @default.
• W3171904911 cites W3101886785 @default.
• W3171904911 cites W3102701515 @default.
• W3171904911 cites W3104577764 @default.
• W3171904911 cites W3104758557 @default.
• W3171904911 cites W3105047985 @default.
• W3171904911 cites W3115728176 @default.
• W3171904911 cites W3119808946 @default.
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• W3171904911 doi "https://doi.org/10.1080/00268976.2021.1936250" @default.
• W3171904911 hasPublicationYear "2021" @default.
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