Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling

07 March 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In this work, we develop a molecular dynamics method, combining the simple Maxwell-Boltzmann statistics with the generally applicable standard Wigner sampling. The resulting implemented single-parameter procedure, termed simplified Wigner sampling, has been extensively benchmarked by calculating vibrationally averaged rotational constants and vibrational spectra of several molecules and by comparing with results from other methods. The procedure has been also combined with the Andersen thermostat for simulation of NVT-ensembles.


molecular dynamics
Wigner sampling
molecular vibrations


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