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Title: The Chronus Quantum software package

Journal Article · · Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI:https://doi.org/10.1002/wcms.1436· OSTI ID:1567155
ORCiD logo [1];  [2];  [3];  [3];  [3];  [3];  [4];  [3];  [3];  [3];  [5];  [6];  [4];  [7]; ORCiD logo [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.; Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
  2. Univ. di Napoli ''Fedrico II'', Complesso Univ. di Monte S. Angelo, Naples (Italy). Dipartimento di Scienze Chimiche
  3. Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
  4. Florida State Univ., Tallahassee, FL (United States). Dept. of of Chemistry and Biochemistry
  5. Department of ChemistryYale University New Haven Connecticut
  6. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Chemistry and Chemical Engineering
  7. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Dept. of Chemistry
+ Show Author Affiliations

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. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); National Science Foundation (NSF)
Grant/Contract Number:
AC02-05CH11231; SC0006863; CHE‐18562; OAC‐1663636; DE‐SC0006863
OSTI ID:
1567155
Alternate ID(s):
OSTI ID: 1560884
Journal Information:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 10, Issue 2; ISSN 1759-0876
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 64 works
Citation information provided by
Web of Science

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