AQCNES

A Quasi-Continuum Non-Equilibrium Solver

source: ETHZ GitLab license: GPLv3

AQCNES is a scalable C++ framework to simulate atomistic ensembles at finite temperatures in a spatial and temporal upscaled fashion. The implementation is based on the statistical-mechanics-based Gaussian Phase Packets (GPP) and Quasi-Continuum (QC) approach. The code has been developed by the Mechanics & Materials lab at ETH Zurich.

AQCNES can be used to find finite-temperature relaxed configurations (in a statistical sense) of mesoscopic systems, which finds applications in solid-state materials science. It can also be used to simulate non-equilibrium mass diffusion using atom-hopping energy barriers computed on the fly.

NOTE: AQCNES is still under active development. New contents are being added to the code as well as the documentation. For the latest version, please go to our repository.

For citing aqcnes, please use the following:

https://doi.org/10.5905/ethz-1007-774

Click here to get started!

Contributing and questions

If you wish to contribute to AQCNES or have some applications in mind, please check out our contributing guidelines.