In my talk I will present two new approaches to <i>ab initio</i> molecular dynamics (AIMD).  In the first I describe the implementation of Experiment Directed Simulation (EDS) to significantly improve the accuracy of DFT-based AIMD, via a combined EDS-AIMD method. EDS is a method to improve the accuracy of molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental or very accurately known observables. In my talk I will show that by directly biasing the O-H pair correlation (and hence the H-O…H hydrogen bonding) a very significant improvement of DFT-based water properties in AIMD simulation can be achieved, as well as a highly accurate description of the hydrated excess proton in water, which is not directly biased at all. In the second approach, the development of the “bottom-up” QM/CG-MM methodology is described, in which the MM region is systematically coarse-grained. This approach can add significant speed-up of simulation convergence over all-atom QM/MM-based MD, given that the number of expensive QM calculations can be greatly reduced when embedded accurately in a CG environment. The latter requires much less conformational averaging compared to fully all-atom MM. Both approaches described in my talk promise to significantly expand the range and impact of AIMD simulations in chemistry and related fields

Getting <i>ab initio</i> molecular dynamics to do new and better things

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Getting ab initio molecular dynamics to do new and better things