A Guide to Molecular Properties from the Bethe-Salpeter Equation

Abstract

The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials from first principles. Thanks to its ability to accurately describe charge-transfer and Rydberg excitations, the GW-BSE already forms an established and cost-efficient alternative to time-dependent density functional theory. This raises the question whether the GW-BSE approach can become a more general framework for molecular properties beyond excitation energies. In this mini-review, we recapitulate recent endeavors along this point in terms of both theoretical and practical developments for quantum chemistry, physical chemistry, and related fields. In doing so, we provide guidelines for current applications to chemical challenges in collaboration with experimentalists as well as to future developments to extended the GW-BSE toolkit.

References in corpus (15)

• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
• Quasi-Particle Self-Consistent $GW$ for Molecules
• Excited-state Forces within a First-principles Green's Function Formalism
• An assessment of the low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach
• Correlation energy for the homogeneous electron gas: exact Bethe-Salpeter solution and new approximate evaluation
• Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide
• Many-body theory of positron binding in polyatomic molecules
• Full-frequency dynamical Bethe-Salpeter equation without frequency and a study of double excitations
• Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
• Combining Renormalized Singles $GW$ Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies
• Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling

Cited by in corpus (2)

• Optical spectra of small silver clusters with the Bethe-Salpeter formalism: a Reassessment
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors