entos: A Quantum Molecular Simulation Package

26 February 2019, Version 2

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 other
processes, with particular focus on mean-field and quantum embedding methods for electronic structure.

Keywords

Electronic Structure
Molecular Dynamics
path integrals
embedded mean field theory
DFT

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