Open science
Software
Computational chemistry software developed by the Sun Research Group, with methods, documentation, and citation information.
Released
PyCTRAMER
A Python Package for Calculating Condensed-Phase Charge-Transfer Rates from Marcus Theory to Fermi's Golden Rule.
- Charge Transfer
- Marcus Theory
- Fermi's Golden Rule
- Instantaneous Marcus Theory
- Multistate Harmonic Model
- Atomistic Simulation
How to cite Z. Liu, D. Brian, and X. Sun, J. Chem. Phys. 161, 064101 (2024).
Under development
QCDyn
A C++ Package for Quantum-Classical Dynamics Simulation of Large and Complex Systems.
- Quantum Dynamics
- Semiclassical Methods
- Mixed Quantum-Classical Methods
- Spectroscopy
- Atomistic Simulation
- Condensed Phase
How to cite Citation information and software links will be added when QCDyn is released.