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Title: The Chronus Quantum software package

Abstract

The Chronus Quantum (ChronusQ) software package is an open source 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.

Authors:
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
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (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 Name: Wiley Interdisciplinary Reviews: Computational Molecular Science; 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.
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. doi:10.1002/wcms.1436.
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. doi:10.1002/wcms.1436.
@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 = {The Chronus Quantum (ChronusQ) software package is an open source 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.},
doi = {10.1002/wcms.1436},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}

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Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics
journal, February 2018

  • Sato, Takeshi; Pathak, Himadri; Orimo, Yuki
  • The Journal of Chemical Physics, Vol. 148, Issue 5
  • DOI: 10.1063/1.5020633

Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
journal, April 2019

  • Pedersen, Thomas Bondo; Kvaal, Simen
  • The Journal of Chemical Physics, Vol. 150, Issue 14
  • DOI: 10.1063/1.5085390

Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
journal, November 2008

  • Klein, Kerstin; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3013199

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
journal, August 2015

  • Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella
  • The Journal of Chemical Physics, Vol. 143, Issue 6
  • DOI: 10.1063/1.4927785

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods
journal, January 2018

  • Cheng, Lan; Wang, Fan; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 148, Issue 4
  • DOI: 10.1063/1.5012041

Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2
journal, January 2018

  • Badala Viswanatha, Chetana; Helmich-Paris, Benjamin; Hättig, Christof
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 32
  • DOI: 10.1039/C8CP03385D

Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems
journal, April 2014


Relativistic equation-of-motion coupled-cluster method for the electron attachment problem
journal, January 2016


Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential
journal, August 2016

  • Pathak, Himadri; Sasmal, Sudip; Nayak, Malaya K.
  • The Journal of Chemical Physics, Vol. 145, Issue 7
  • DOI: 10.1063/1.4960954

Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules
journal, October 2016

  • Akinaga, Yoshinobu; Nakajima, Takahito
  • The Journal of Physical Chemistry A, Vol. 121, Issue 4
  • DOI: 10.1021/acs.jpca.6b10921

Equation-of-Motion Coupled-Cluster Theory for Excitation Energies of Closed-Shell Systems with Spin–Orbit Coupling
journal, November 2014

  • Wang, Zhifan; Tu, Zheyan; Wang, Fan
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
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Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling
journal, May 2012

  • Tu, Zheyan; Wang, Fan; Li, Xiangyuan
  • The Journal of Chemical Physics, Vol. 136, Issue 17
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Equation of motion coupled cluster method for electron attached states with spin–orbit coupling
journal, April 2012


Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals
journal, February 2019

  • Asthana, Ayush; Liu, Junzi; Cheng, Lan
  • The Journal of Chemical Physics, Vol. 150, Issue 7
  • DOI: 10.1063/1.5081715

Optical Stark and Zeeman Spectroscopy of Thorium Fluoride (ThF) and Thorium Chloride (ThCl)
journal, November 2018

  • Nguyen, Duc-Trung; Steimle, Timothy; Linton, Colan
  • The Journal of Physical Chemistry A, Vol. 123, Issue 7
  • DOI: 10.1021/acs.jpca.8b11853

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
journal, April 2018

  • Liu, Junzi; Cheng, Lan
  • The Journal of Chemical Physics, Vol. 148, Issue 14
  • DOI: 10.1063/1.5023750