About this Research Topic

Background

This Research Topic deals with the many-body Green’s functions theory in the GW approximation and its extension to the Bethe-Salpeter Equation (BSE), denoted BSE@GW, for the description and prediction of electronic excitations. Traditionally rooted in the solid-state community, the GW and BSE@GW methodologies are receiving increasing attention for molecular systems due to their favorable accuracy in treating various types of excitations. As such, they hold enormous potential in applications within chemistry and computational material science for the understanding of fundamental electronic properties and processes. At the same time, large-scale GW and BSE@GW implementations based on embedding concepts or brute force numerical power allow calculations of more complex materials than ever before, including molecular crystals, disordered solids, or liquids.

The aim of the current Research Topic is two-fold: addressing specific challenges related to the application of GW and BSE@GW in chemistry and work showcasing large scale GW calculations for complex systems.

Unlike many inorganic solids, molecular materials and complex systems cannot be described by small unit cells and many of the readily available techniques and implementations need adaptation, while others have to be newly developed. Key required advances include, for instance, increasing the efficiency and scaling of localized orbital basis implementations, the integration of GW and BSE@GW in hybrid quantum-quantum or quantum-classical embedding schemes, or the design of tractable multi-scale models for electronic processes. Multi-particle excitations are also relevant in chemistry, for example in biological light-harvesting complexes, and can be described with the many-body Green’s function formalism. This Research Topic will serve as a coherent collection of such chemistry specific topics.

Large-scale GW and BSE@GW calculations in molecular and solid-state systems have also unlocked new applications and understanding. Large-scale implementations rely on familiar ideas in computational chemistry: embedding concepts, algorithm design, and computational power. The field of large-scale GW and BSE@GW is rapidly advancing, and the community needs a collection of on-topic articles in one place to showcase these advances.

The scope of this Research Topic is therefore to cover promising, recent advances in the application of GW and BSE@GW to molecular and complex systems and large-scale calculations. Areas to be covered may include, but are not limited to:

 • Development of efficient methods and implementations for isolated systems
 • Design and integration of quantum-quantum or quantum-classical embedding techniques
 • Fundamental aspects of Green’s function methodology in chemistry
 • Applications in traditional quantum-chemistry
 • Multi-particle excitations
 • Multi-scale models
 • Low-scaling methods
 • Applications enabled by massively parallel implementations
 • Benchmarking

Most contributions should be published as Original Research articles.

Keywords: electronic excitations, theoretical spectroscopy, many-body Green’s function, multi-scale modelling, embedding

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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