Simulation of quantum dynamical processes in condensed phase

Gregory A. Voth

Frederick R. Manby, Thomas F. Miller, Peter J. Bygrave +13 more

We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure.

Matthias Troyer

Jincheng Zhang

Quantum phase field (QPF) simulations offer a powerful tool for studying complex quantum systems, particularly in areas such as condensed matter physics and quantum materials. However, traditional QPF simulations often require extensive parameter tuning, which can be time-consuming and limit the exploration of the parameter space. This paper introduces a novel adaptive optimization algorithm for QPF simulations, designed to automatically adjust simulation parameters based on the resulting data, thereby significantly improving simulation accuracy and efficiency. The algorithm leverages the inherent dynamics of quantum phase field simulations to dynamically adjust parameters, ensuring a robust and efficient simulation process. We demonstrate the effectiveness of our approach through a series of simulations, showcasing its ability to achieve superior results compared to existing optimization techniques.

Andrei A. Golosov

J.D. Doll, James E. Gubernatis