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Title: The Chronus Quantum software package

Abstract

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

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [3];  [3];  [4];  [3];  [3];  [3];  [5];  [6];  [4];  [7]; ORCiD logo [3]
+ Show Author Affiliations
  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
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1567155
Alternate Identifier(s):
OSTI ID: 1560884
Grant/Contract Number:  
AC02-05CH11231; SC0006863; CHE‐18562; OAC‐1663636; DE‐SC0006863
Resource Type:
Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Volume: 10; Journal Issue: 2; Journal ID: ISSN 1759-0876
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Williams‐Young, David B., Petrone, Alessio, Sun, Shichao, Stetina, Torin F., Lestrange, Patrick, Hoyer, Chad E., Nascimento, Daniel R., Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J., Ding, Feizhi, DePrince, A. Eugene, Valeev, Edward F., and Li, Xiaosong. The Chronus Quantum software package. United States: N. p., 2019. Web. doi:10.1002/wcms.1436.
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Williams‐Young, David B., Petrone, Alessio, Sun, Shichao, Stetina, Torin F., Lestrange, Patrick, Hoyer, Chad E., Nascimento, Daniel R., Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J., Ding, Feizhi, DePrince, A. Eugene, Valeev, Edward F., & Li, Xiaosong. The Chronus Quantum software package. United States. https://doi.org/10.1002/wcms.1436
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Williams‐Young, David B., Petrone, Alessio, Sun, Shichao, Stetina, Torin F., Lestrange, Patrick, Hoyer, Chad E., Nascimento, Daniel R., Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J., Ding, Feizhi, DePrince, A. Eugene, Valeev, Edward F., and Li, Xiaosong. Tue . "The Chronus Quantum software package". United States. https://doi.org/10.1002/wcms.1436. https://www.osti.gov/servlets/purl/1567155.
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@article{osti_1567155,
title = {The Chronus Quantum software package},
author = {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 and Valeev, Edward F. and Li, Xiaosong},
abstractNote = {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},
doi = {10.1002/wcms.1436},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 2,
volume = 10,
place = {United States},
year = {Tue Sep 10 00:00:00 EDT 2019},
month = {Tue Sep 10 00:00:00 EDT 2019}
}
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Model Order Reduction Algorithm for Estimating the Absorption Spectrum
journal, September 2017

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Exploring dynamical magnetism with time-dependent density-functional theory: From spin fluctuations to Gilbert damping
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
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Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices
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Kohn–Sham energy decomposition for molecules in a magnetic field
journal, May 2018

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories
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Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems
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Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
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An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
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Efficient Calculation of Molecular Integrals over London Atomic Orbitals
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Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields
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Single-Reference ab initio Methods for the Calculation of Excited States of Large Molecules
journal, January 2006

Relativistic equation-of-motion coupled-cluster method for the electron attachment problem
text, January 2015

A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
text, January 2017

Spin currents and spin dynamics in time-dependent density-functional theory
text, January 2001

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