A Guide to Molecular Properties from the Bethe-Salpeter Equation.

Area of Science:

• Computational Quantum Chemistry
• Materials Science
• Physical Chemistry

Background:

• The Green's function GW method combined with the Bethe-Salpeter equation (GW-BSE) is a robust computational tool.
• It accurately describes light-matter interactions and excitation spectra for molecules, solids, and materials from first principles.
• GW-BSE is an established, cost-efficient alternative to time-dependent density functional theory for charge transfer and Rydberg excitations.

Purpose of the Study:

• To investigate the potential of the GW-BSE approach as a general framework for molecular properties beyond excitation energies.
• To recapitulate recent theoretical and practical developments in applying GW-BSE in quantum chemistry, physical chemistry, and related fields.
• To provide guidelines for current applications and future developments of the GW-BSE toolkit.

Main Methods:

• Review of recent theoretical advancements in the GW-BSE methodology.
• Analysis of practical implementations and computational developments.
• Exploration of applications in quantum and physical chemistry.

Main Results:

• The GW-BSE method shows significant promise for describing a wider range of molecular properties.
• Recent developments have enhanced its theoretical and practical applicability.
• The approach is being increasingly adopted for complex chemical challenges.

Conclusions:

• The GW-BSE framework is evolving into a more versatile tool for molecular property calculations.
• Guidelines are provided for current experimental collaborations and future methodological extensions.
• Further development of the GW-BSE toolkit is anticipated for broader chemical applications.