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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field methods.

Chad E Hoyer¹, Lixin Lu¹, Hang Hu¹

¹Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.

The Journal of Chemical Physics

|February 1, 2023

Summary

This summary is machine-generated.

We present a new method for accurately describing electron-electron interactions using the Dirac-Coulomb-Breit Hamiltonian. This approach enhances calculations for relativistic quantum chemistry, particularly for heavy elements.

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Area of Science:

Quantum Chemistry
Relativistic Quantum Mechanics
Computational Physics

Background:

Accurate electron-electron interaction is crucial for relativistic quantum chemistry.
The Dirac-Coulomb-Breit Hamiltonian offers a highly accurate description before full quantum electrodynamics.
Previous methods lacked variational inclusion of this Hamiltonian in correlated treatments.

Purpose of the Study:

Introduce a correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field (MCSCF) method.
Incorporate the Dirac-Coulomb-Breit Hamiltonian variationally within complete active space and density matrix renormalization group frameworks.
Analyze the impact of the Breit operator on electron correlation and orbital space rotations.

Main Methods:

Developed a correlated Dirac-Coulomb-Breit MCSCF method.
Utilized complete active space and density matrix renormalization group techniques.
Performed variational inclusion of the Dirac-Coulomb-Breit Hamiltonian.

Main Results:

The new method accurately describes electron-electron interactions in relativistic systems.
Analyzed the significance of Breit correlation and orbital mixing.
Benchmark studies on atomic fine-structure splittings and lanthanide contraction validated the approach.

Conclusions:

The correlated Dirac-Coulomb-Breit MCSCF method provides a robust framework for relativistic quantum chemistry.
The Breit operator significantly influences electron correlation and orbital behavior.
This work advances the accurate computation of properties for heavy elements.