2 papers
physics.chem-ph2024
MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
Britta A. Johnson, Siyu Bu, Christopher J. Mundy +1
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an e…
physics.chem-ph2024
Mean-Field Ring Polymer Rates Using a Population Dividing Surface
Nathan London, Siyu Bu, Britta Ann Johnson +1
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has establ…