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This research aims to enhance the GW-BSE approach for molecular excited states, focusing on computational efficiency and accuracy.

GW -BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation

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Randomized trial demonstrates efficient GW-BSE calculations in molecular systems, indicating practical advancements in excited-state simulations.

This research aims to enhance the GW-BSE approach for molecular excited states, focusing on computational efficiency and accuracy.
Implemented GW-BSE approach within a Rust-based toolkit, integrating various GW variants and BSE calculations.
Introduced low angular momentum basis approximation and three acceleration strategies to optimize performance.
Validated against MolGW and benchmarked on the GW100 set for accuracy.
rsGW achieved a mean absolute error of 376 meV for quasiparticle HOMO energies, significantly better than G0W0.
Acceleration strategies reduced computational demands, with GW extrapolation maintaining chemical accuracy (errors below 43 meV).
LAMB-BSE achieved 1.5× acceleration with deviations below 20 meV for singlet and triplet states.

Gao et al. (2026) studied this question.

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Randomized trial demonstrates efficient GW-BSE calculations in molecular systems, indicating practical advancements in excited-state simulations.