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Title: The Chronus Quantum software package
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

 
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Award ID(s):
1856210 1624430 1550456
NSF-PAR ID:
10447333
Author(s) / Creator(s):
 ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
WIREs Computational Molecular Science
Volume:
10
Issue:
2
ISSN:
1759-0876
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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