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entos: A Quantum Molecular Simulation Package

Thomas F. Miller, Frederick R. Manby, Peter J. Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, 敬史 土屋, Matthew Welborn, Timothy C. Wiles, Zack Williams

Published Feb 25, 2019• 14 citations
Publisher

Abstract

We describe the a new molecular simulation package that is designed for ab initio molecular dynamics simulations of molecular and condensed-phase chemical reactions and otherprocesses, with particular focus on mean-field and quantum embedding methods for electronic structure.
DOI
10.26434/chemrxiv.7762646.v1

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