Softwares
Group repo (internal)
NAMD is a post-process-type simulation, it uses classical path approximation to simulate carrier’s motion, including hot carrier’s cooling by electron-phonon coupling. Before running this program, an ab initio molecular dynamics is performed by computing adiabatic states’ overlapping between two MD steps. NAMD will use the overlapping values to re-construct Hamiltonian and simulate carrier dynamics. For now, only PWmat MD is implemented. Soon, we will have QE support. See details here. see more
Genetic algorithm is an engine to search global minimum structure based on the total energy, formation energy and other quantities. Particularly, this program can handle multiple-molecule case (such as water) and find their most-stable arrangement (e.g. on a metal surface). It utilizes DFT/force-field optimization program and iterate generations with the evolution style. For now, this program can use QE, VASP, PWmat, and LAMMPS optimization. It can search multiple-atom and -molecule cases, either on a surface or forming a cluster. See details here.
Bond switching is a package to generate amorphous AX2 or A/AX2 interface type structures (such as Si, SiO2, or Si/SiO2 interface). The program uses Monte-Carlo and empirical force field to build the amorphous network and optimize the structure. See more details here.