The journal of physical chemistry letters
Beyond TD-DFT: Assessing the Bethe-Salpeter Equation within the GW Approximation for Absorption Properties.
Ashton R Henderson, Ismael A Elayan, Alex Brown
Published: 202510.1021/acs.jpclett.5c02447
Abstract
Time-dependent density functional theory (TD-DFT) has been the "go-to" computational approach for predicting optical absorption properties, balancing computational efficiency and reasonable accuracy. However, the Bethe-Salpeter equation within the GW…
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