entos: A Quantum Molecular Simulation Package

Manby, Frederick R. and Miller, Thomas F., III and Bygrave, Peter J. and Ding, Feizhi and Dresselhaus, Thomas and Batista-Romero, Fidel A. and Buccheri, Alexander and Bungey, Callum and Lee, Sebastian J. R. and Meli, Rocco and Miyamoto, Kaito and Steinmann, Casper and Tsuchiya, Takashi and Welborn, Matthew and Wiles, Timothy and Williams, Zack (2019) entos: A Quantum Molecular Simulation Package. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200110-151818156

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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.

Item Type:

Report or Paper (Discussion Paper)

Related URLs:

URL	URL Type	Description
https://doi.org/10.26434/chemrxiv.7762646.v2	DOI	Discussion Paper

ORCID:

Author	ORCID
Manby, Frederick R.	0000-0001-7611-714X
Miller, Thomas F., III	0000-0002-1882-5380
Lee, Sebastian J. R.	0000-0001-7006-9378
Welborn, Matthew	0000-0001-8659-6535

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.

Group:

JCAP, Resnick Sustainability Institute

Funders:

Funding Agency	Grant Number
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	UNSPECIFIED
Department of Energy (DOE)	DE-FOA-0001912
Joint Center for Artificial Photosynthesis (JCAP)	UNSPECIFIED
Department of Energy (DOE)	DE-SC0004993
Resnick Sustainability Institute	UNSPECIFIED
Dow Chemical Company	UNSPECIFIED
Toyota Central R&D Laboratories	UNSPECIFIED

Subject Keywords:

Electronic Structure; Molecular Dynamics; path integrals; embedded mean field theory; DFT

DOI:

10.26434/chemrxiv.7762646.v2

Record Number:

CaltechAUTHORS:20200110-151818156

Persistent URL:

https://resolver.caltech.edu/CaltechAUTHORS:20200110-151818156

Usage Policy:

No commercial reproduction, distribution, display or performance rights in this work are provided.

ID Code:

100644

Collection:

CaltechAUTHORS

Deposited By:

Tony Diaz

Deposited On:

11 Jan 2020 00:31

Last Modified:

16 Nov 2021 17:55

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