The Chronus Quantum (ChronusQ) 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 (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.

43 pages, 2 figures

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Cited by in corpus (17)

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• Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part II. Efficient Propagators and Rovibrational Spectra in Strong Magnetic Fields
• High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
• SCINE -- Software for Chemical Interaction Networks
• Rotational $g$ factors and Lorentz forces of molecules and solids from density-functional perturbation theory
• A Snapshot of Time-Dependent Density-Functional Theory
• Magnetic-Translational Sum Rule and Approximate Models of the Molecular Berry Curvature
• The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
• Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
• Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
• QSym${}^2$: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure
• Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
• Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
• Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
• Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields