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entos: A Quantum Molecular Simulation Package

preprint
revised on 26.02.2019 and posted on 26.02.2019 by Frederick Manby, Thomas Miller, Peter Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, Takashi Tsuchiya, Matthew Welborn, Timothy Wiles, Zack Williams
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.

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

History

Email Address of Submitting Author

tfm@caltech.edu

Institution

California Institute of Technology

Country

USA

ORCID For Submitting Author

0000-0002-1882-5380

Declaration of Conflict of Interest

None

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