CaltechAUTHORS
Published February 26, 2019 | Version Submitted
Discussion Paper Open

entos: A Quantum Molecular Simulation Package

Creators

Abstract

entos is designed for ab initio MD simulations of molecular and condensed-phase chemical reactions and other processes, with particular focus on mean-field and quantum embedding methods for electronic structure. The entos software package is developed in the C++14 programming language with a structure that enables flexibility (by providing a long-term sustainable platform for development of methods in this area), efficiency (via task-based multi-threaded parallelism), and rigorous software engineering standards.

Additional Information

License: CC BY-NC-ND 4.0. Preprint revised on 26.02.2019, 10:44 and posted on 26.02.2019, 19:29. We gratefully acknowledge financial support from: the Engineering and Physical Sciences Research Council (EPSRC) (grants EP/M013111/1, EP/P022308/1, EP/R011656/1, EP/R014493/1); the EPSRC Centre for Doctoral Training in Theory and Modeling in the Chemical Sciences (EP/L015722/1); the Royal Society Newton International Fellowship programme; the U.S. Department of Energy (DE-FOA-0001912); the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993; the Caltech Resnick Sustainability Institute, The Dow Chemical Company, and Toyota Central R&D Labs, Inc.

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Submitted - ms.pdf

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Additional details

Identifiers

Eprint ID
100644
Resolver ID
CaltechAUTHORS:20200110-151818156

Funding

Engineering and Physical Sciences Research Council (EPSRC)
EP/M013111/1
Engineering and Physical Sciences Research Council (EPSRC)
EP/P022308/1
Engineering and Physical Sciences Research Council (EPSRC)
EP/R011656/1
Engineering and Physical Sciences Research Council (EPSRC)
EP/R014493/1
Engineering and Physical Sciences Research Council (EPSRC)
EP/L015722/1
Royal Society
Department of Energy (DOE)
DE-FOA-0001912
Joint Center for Artificial Photosynthesis (JCAP)
Department of Energy (DOE)
DE-SC0004993
Resnick Sustainability Institute
Dow Chemical Company
Toyota Central R&D Laboratories

Dates

Created
2020-01-11
Created from EPrint's datestamp field
Updated
2021-11-16
Created from EPrint's last_modified field

Caltech Custom Metadata

Caltech groups
JCAP, Resnick Sustainability Institute