Nuclear quantum effects play an important role in a variety of chemical and biological processes and have a significant impact on many fundamental properties of systems involving hydrogen atoms. However, it remains challenging to accurately include nuclear quantum effects in large-scale molecular simulations. In this talk, I will introduce our constrained nuclear−electronic orbital molecular dynamics (cNEO-MD) as a new approach for the accurate and efficient incorporation of nuclear quantum effects in molecular simulations. This new MD approach is a combination of our recently developed constrained nuclear−electronic orbital density functional theory (cNEO-DFT) and constrained minimized energy surface molecular dynamics (CMES-MD). We employed cNEO-MD to calculate the vibrational spectra of a series of small molecules and the results are compared to those from conventional <i>ab initio</i> molecular dynamics (AIMD) as well as from experiments. With the same formal computational scaling, cNEO-MD greatly outperforms AIMD in describing the vibrational modes with a significant hydrogen motion character. This work opens the possibility of using cNEO-MD in the study of static and dynamic properties of systems with significant nuclear quantum effects.

Accurate and efficient incorporation of nuclear quantum effects in molecular dynamics simulations with constrained nuclear electronic orbital density functional theory

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