CaltechAUTHORS
Published March 2020 | Version public
Journal Article Metadata-only

Chronus Quantum software package

Creators

  • 1. ROR icon Lawrence Berkeley National Laboratory
  • 2. ROR icon University of Washington
  • 3. ROR icon University of Naples Federico II
  • 4. ROR icon Florida State University
  • 5. ROR icon Yale University
  • 6. ROR icon California Institute of Technology
  • 7. ROR icon Virginia Tech

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.

Additional Information

© 2019 Wiley Periodicals, Inc. First published: 10 September 2019. Funding information: National Science Foundation, Grant/Award Numbers: 1550456, CHE‐1856210, OAC‐1663636; U.S. Department of Energy, Grant/Award Number: DE‐SC0006863.

Additional details

Identifiers

Eprint ID
99062
Resolver ID
CaltechAUTHORS:20191003-155444595

Funding

NSF
OAC-1550456
NSF
CHE-1856210
NSF
OAC-1663636
Department of Energy (DOE)
DE‐SC0006863

Dates

Created
2019-10-03
Created from EPrint's datestamp field
Updated
2021-11-16
Created from EPrint's last_modified field