Full quantum mechanical molecular dynamics using Gaussian wavepackets

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We present the first application of a promising new method for quantum dynamics calculations. Based on the efficient multiconfiguration time-dependent Hartree wavepacket propagation algorithm, it can treat part, or all, of the wavepacket using Gaussian functions. The Gaussian parameters evolve using variational, coupled equations of motion. In this way the Gaussian basis functions evolve so as to optimally describe the wavepacket. Here, a four-dimensional Henon–Heiles potential surface is used to demonstrate that only a few Gaussian functions are required, and convergence on the full quantum mechanical result is rapid.

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Theoretical or Mathematical/ convergence of numerical methods Gaussian distribution molecular dynamics method potential energy surfaces quantum theory variational techniques/ full quantum mechanical molecular dynamics Gaussian wavepackets quantum dynamics calculations multiconfiguration time-dependent Hartree wavepacket propagation algorithm Gaussian functions Gaussian parameter evolution variational coupled equations of motion optimal description four-dimensional Henon-Heiles potential surface/ A7115Q Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure) A0260 Numerical approximation and analysis A6120J Computer simulation of static and dynamic liquid behaviour A0250 Probability theory, stochastic processes, and statistics A0230 Function theory, analysis