介绍

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.

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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.

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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

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