Seminar on Condensed Matter Theory
Group of Theoretical Physics at the Department of Condensed Matter Physics
of Charles University has a pleasure to invite you to attend the seminar
on 29th February 2024 at 13:00
at Faculty of Mathematics and Physics of Charles University, Ke Karlovu 5, 121 16 Praha 2
Seminar room F 052
RNDr. Ondřej Maršálek, Ph.D.
FU MFF UK
Machine learning bare and effective potential energy surfaces for path integral simulations
RNDr. Ondřej Maršálek, Ph.D. » Machine learning bare and effective potential energy surfaces for path integral simulations
FU MFF UK
Location: Lecture room - seminar room KFKL, MFF UK (room F052 - ground floor near the rear staircase, Ke Karlovu 5, Praha 2)
Machine learning of potential energy surfaces offers an attractive way to decrease the cost of classical and path integral ab initio simulations. Often, the construction of a robust training set is a crucial step that determines the quality and utility of the final model. With a suitable active learning protocol, we can construct training sets that yield accurate models suitable for both classical and quantum simulations. Path integral simulations still require larger computational resources due to the multiple replicas and possibly due to the shorter molecular dynamics time steps required in some setups. By learning an effective potential for the centroid, we can avoid that additional cost and perform entirely classical simulations while still answering some quantum questions. Approximate time-dependent quantities can be evaluated within the centroid molecular dynamics framework, with the additional benefit of not having to deal with the adiabatic separation of the centroid from the fluctuation degrees of freedom. Static properties that can be derived from the partition sum are also available in principle, either directly or by extending the original effective potential.