Williams‐Young, David B. and Petrone, Alessio and Sun, Shichao and Stetina, Torin F. and Lestrange, Patrick and Hoyer, Chad E. and Nascimento, Daniel R. and Koulias, Lauren and Wildman, Andrew and Kasper, Joseph and Goings, Joshua J. and Ding, Feizhi and DePrince, A. Eugene, III and Valeev, Edward F. and Li, Xiaosong (2020) Chronus Quantum software package. Wiley Interdisciplinary Reviews: Computational Molecular Science, 10 (2). Art. No. e1436. ISSN 1759-0876. doi:10.1002/wcms.1436. https://resolver.caltech.edu/CaltechAUTHORS:20191003-155444595
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Abstract
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge‐including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided.
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| Additional Information: | © 2019 Wiley Periodicals, Inc. First published: 10 September 2019. Funding information: National Science Foundation, Grant/Award Numbers: 1550456, CHE‐1856210, OAC‐1663636; U.S. Department of Energy, Grant/Award Number: DE‐SC0006863. | ||||||||||
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| Subject Keywords: | density functional theory; electronic structure theory; quantum chemistry software; relativistic electronic structure theory; time dependent electronic structure theory | ||||||||||
| Issue or Number: | 2 | ||||||||||
| DOI: | 10.1002/wcms.1436 | ||||||||||
| Record Number: | CaltechAUTHORS:20191003-155444595 | ||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20191003-155444595 | ||||||||||
| Official Citation: | Williams‐Young, DB, Petrone, A, Sun, S, et al. The Chronus Quantum software package. WIREs Comput Mol Sci. 2020; 10:e1436. https://doi.org/10.1002/wcms.1436 | ||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
| ID Code: | 99062 | ||||||||||
| Collection: | CaltechAUTHORS | ||||||||||
| Deposited By: | Tony Diaz | ||||||||||
| Deposited On: | 03 Oct 2019 23:02 | ||||||||||
| Last Modified: | 16 Nov 2021 17:43 |
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