The Chronus Quantum (ChronusQ) Software Package

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 d...

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Bibliographic Details
Published in:arXiv.org 2019-06
Main Authors: 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
Format: Article
Language:English
Subjects:
Electron spin
Electronic structure
Message passing
Relativistic effects
Software
Software packages
Time dependence
Online Access:Get full text
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Summary: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 (GIAO). ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing (MPI) 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.
ISSN:2331-8422
DOI:10.48550/arxiv.1905.01381