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 (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200110-151818156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) | ||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||
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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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