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• W2040209564 abstract "A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree scheme during the Grow process. The sampling algorithm is formulated and applied for three representative test cases, demonstrating the recovery of analytic potentials by the interpolated ones, and the convergence of a dynamic observable." @default.
• W2040209564 created "2016-06-24" @default.
• W2040209564 creator A5021439072 @default.
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• W2040209564 date "2010-03-25" @default.
• W2040209564 modified "2023-09-23" @default.
• W2040209564 title "Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings" @default.
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• W2040209564 doi "https://doi.org/10.1063/1.3364817" @default.
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