A molecular quantum dynamics and spectroscopy package
This package is currently capable of the following calculations:
PLDM (Partially Linearized Density Matrix)
TWA (Truncated Wigner Approximation)
- Reduced density matrix dynamics of a system-bath model where the bath consists of a set of harmonic oscillators. (currently under construction)
SQC/MM (Symmetrical Quasi-Classical / Meyer-Miller)
- Reduced density matrix dynamics of a system-bath model where the bath consists of a set of harmonic oscillators. Calculation can be performed with the original square windowing scheme or the triangular windowing scheme.
- Linear optical response function for a system-bath model where the bath consists of a set of harmonic oscillators. Calculation can be performed with the original square windowing scheme or the triangular windowing scheme. (Currently in submission to the Journal of Chemical Physics)
- Equilibrium Imaginary time path integral calculation of the exact equilibrium reduced density matrix in the site basis for a system that has populations bi-linearly coupled to a bath of harmonic oscillators.
Compilation
Compilation of this program requires CMake minimum version 3.2. To compile this program (from the current directory), execute mkdir build && cd build followed by cmake ../ && make. To run tests, execute make test. The executables will be in the run directory. To build the documentation, execute make docs.
MQDS on GitHub
JP gratefully acknowledges the Molecular Sciences Software Institute for funding the development of the MQDS package, as well as the mentorship of Dr. Benjamin Pritchard.
1.8.14