entos: A Quantum Molecular Simulation Package

Creators: Manby, Frederick R.; Miller, Thomas F., III; Bygrave, Peter J.; Ding, Feizhi; Dresselhaus, Thomas; Batista-Romero, Fidel A.; Buccheri, Alexander; Bungey, Callum; Lee, Sebastian J. R.; Meli, Rocco; Miyamoto, Kaito; Steinmann, Casper; Tsuchiya, Takashi; Welborn, Matthew; Wiles, Timothy; Williams, Zack

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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