Package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudo potentials or the projector-augmented wave method and a plane wave basis set.
Prediction of the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from laws of quantum mechanics and the basic computation types.
Modeling of the electronic structure of molecules, crystals, and surfaces. Simulates electrical transport in nano-devices.
This tool is used for Device and process simulations
- Created: 20 August 2016
- Last Updated: 20 August 2016