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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 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.
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. https://www.osti.gov/servlets/purl/1567155.
@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 = 2,
volume = 10,
place = {United States},
year = {2019},
month = {9}
}

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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
journal, November 2005

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Molecular response properties from explicitly time-dependent configuration interaction methods
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Non-perturbative calculation of molecular magnetic properties within current-density functional theory
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Achieving linear scaling in exchange-correlation density functional quadratures
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Big picture of relativistic molecular quantum mechanics
journal, December 2015


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Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
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Equation of motion coupled cluster method for electron attached states with spin–orbit coupling
journal, April 2012


An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
journal, April 2019

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Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation
journal, December 2013

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Quasirelativistic theory equivalent to fully relativistic theory
journal, December 2005

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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
journal, July 2009

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


Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
journal, November 2016

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Time-dependent approach to the calculation of spectral functions
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Théorie quantique des courants interatomiques dans les combinaisons aromatiques
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An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
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Magnetic-field density-functional theory
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Relativistic Two-Component Particle–Particle Tamm–Dancoff Approximation
journal, October 2016

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Efficient Calculation of Molecular Integrals over London Atomic Orbitals
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AUGEM: automatically generate high performance dense linear algebra kernels on x86 CPUs
conference, January 2013

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Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields
journal, May 2019

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