Work

Combining effective Hamiltonians and Brillouin–Wigner approach: a perturbative approach to spectroscopy

Year: 2024

Type: article

Abstract: The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of approximate model functions and energies in a multi-state Rayleigh–Schrödinger perturbative scheme. A second step takes advantage of an updated partitioning of the Hamiltonian to perform a state-specific Brillouin–Wigner energy correction based on a well-tempered perturbation expansion. The multi-step RSBW method is exemplified on model-Hamiltonians to stress its robustness, efficiency and applicability to spectroscopy determination.

Source: Electronic Structure

DOI: 10.1088/2516-1075/ad9978

Authors: Oussama Bindech, Bastien Valentin, Saad Yalouz, Vincent Robert

Institutions: Centre National de la Recherche Scientifique, Institut de Chimie de Strasbourg, Université de Strasbourg

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Agence Nationale de la Recherche

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