Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
نویسندگان
چکیده
منابع مشابه
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case.
We present here a direct quantum dynamics method using variational multi-configuration Gaussian wavepackets. Based on the efficient multi-configuration time-dependent Hartree wavepacket propagation algorithm, it uses on-the-fly quantum chemical calculation of the potential energy and its derivatives rather than fitted surfaces. Intermediate results are stored in a database so that expensive qua...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5086358