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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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Version History

Feb 26, 2019 Version 2

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License

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CC
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BY
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NC
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ND
The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.7762646.v2
D O I: 10.26434/chemrxiv.7762646.v2 [opens in a new tab]

Funding

EPSRC EP/M013111/1
EPSRC EP/P022308/1
EPSRC EP/R011656/1
EPSRC EP/R014493/1
EPSRC EP/L015722/1
US Department of Energy DE-FOA-0001912
US Department of Energy DE-SC000499
Dow Chemical
Toyota R&D Laboratories

Author’s competing interest statement

None

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