Cumulant Green's function methods for molecules
Faraday Discussions(2024)
摘要
The cumulant expansion of the Green's function is a computationally efficient
beyond-GW approach renowned for its significant enhancement of satellite
features in materials. In contrast to the ubiquitous GW approximation of
many-body perturbation theory, ab initio cumulant expansions performed
on top of GW (GW+C) have demonstrated the capability to handle
multi-particle processes by incorporating higher-order correlation effects or
vertex corrections, yielding better agreements between experiment and theory
for satellite structures. While widely employed in condensed matter physics,
very few applications of GW+C have been published on molecular systems. Here,
we assess the performance of this scheme on a series of 10-electron molecular
systems (Ne, HF, H2O, NH3, and CH4) where full
configuration interaction estimates of the outer-valence quasiparticle and
satellite energies are available.
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