Pinned Repositories
MAVARIC
MAVARIC is a C++ program used to compute Mapping Variable Ring Polymer Molecular Dynamics correlation functions.
NO-Au-Scattering
Data for LSC simulations of NO scattering from an Au(111) surface modelled using a Newns-Anderson-Hostein Hamiltonian.
Path-Integral-Atomistic-Driver
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
PySCES
AI-LSC-IVR is a code written in Python3 and used to perform ab initio nonadiabatic dynamics using linearized semiclassical initial value representation (LSC-IVR).
SC-IVR-Code-Package
The SC-Corr Code Package is a FORTRAN-based program that contains various ways of computing the real-time correlation function under the semiclassical initial value representation.
SC_Corr-update1
AnanthGroup's Repositories
AnanthGroup/SC-IVR-Code-Package
The SC-Corr Code Package is a FORTRAN-based program that contains various ways of computing the real-time correlation function under the semiclassical initial value representation.
AnanthGroup/PySCES
AI-LSC-IVR is a code written in Python3 and used to perform ab initio nonadiabatic dynamics using linearized semiclassical initial value representation (LSC-IVR).
AnanthGroup/MAVARIC
MAVARIC is a C++ program used to compute Mapping Variable Ring Polymer Molecular Dynamics correlation functions.
AnanthGroup/NO-Au-Scattering
Data for LSC simulations of NO scattering from an Au(111) surface modelled using a Newns-Anderson-Hostein Hamiltonian.
AnanthGroup/Path-Integral-Atomistic-Driver
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
AnanthGroup/SC_Corr-update1