GitHub repository: AnanthGroup/Path-Integral-Atomistic-Driver
Primary language: Fortran
Created: 2020-05-22T19:15:32Z
Description: This code is a driver (Fortran90) that enables path integrals simulations in conjunction with atomistic molecular dynamics simulation software (specifically CP2K). The code is general and can be used to implement mixed-time slicing where different atoms in the system are quantized in the path integral representation with different numbers of beads. A user manual is under preparation. Author: Britta Johnson, Ananth Group, Cornell University. Acknowledgments: C. Mundy and G. K. Schenter, PNNL