1. Semiclassical Initial Value Representation (SC-IVR) code
Representation (SC-IVR) FORTRAN code package. The program contains various ways of computing the
real-time correlation function under the SC-IVR formalism. This program has been written and used
by members of the Ananth group, and has not been formally reviewed or published; bugs and errors
may be present. Documentation is now available.
See the following for reference:
M.S. Church, S.V. Antipov, and N. Ananth. J. Chem. Phys. 146, 234104 (2017)
M.S. Church, T.J.H. Hele, G.S. Ezra, and N. Ananth. J. Chem. Phys. 148 102326 (2018)
S.V. Antipov, Z. Ye, and N.Ananth. J. Chem. Phys. 142, 184102 (2015)
W.H. Miller, J. Phys. Chem. A 105, 2942 (2001)
| Latest Update 02/06/2017 | SC-Corr Code Package | Documentation |
2. Mapping Variable Ring Polymer Molecular Dynamics (MV-RPMD) code
Here we provide a link to the Ananth Group GitHub page containing our MAVARIC program. MAVARIC is a C++ program used to compute Mapping Variable Ring Polymer Molecular Dynamics correlation functions. This code has been written, edited, and used by members of the Ananth group. It has not been formally reviewed, nor published, nor are there copyrights. Bugs and errors may be present.Created by Elliot Eklund
| Latest Update 02/12/2020 | MAVARIC Code Package | Documentation |
3. 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 bea…Created by Britta Johnson
| Latest Update 05/22/2020 | Path-Integral-Atomistic-Driver Code Package | Documentation |