The complex absorbing potential (CAP) formalism has been successfully employed in various wave function-based methods to study electronic resonance states. In contrast, Green’s function-based methods ...

The Bethe–Salpeter equation (BSE) formalism, combined with the GW approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method for predicting optical excitations in molecules. In this Letter, we present the first derivation and implementation of fully analytic nuclear gradients for the BSE@G0W0 method. Building on recent developments for G0W0 nuclear gradients, we derive analytic nuclear gradients for several BSE@G0W0 variants. We validate our implementation against numerical gradients and compare excited-state geometries and adiabatic excitation energies obtained from different BSE@G0W0 variants with those from state-of-the-art wave function methods.

We introduce the double-half-H2 model system comprising two electrons and four possibly fused Z = ½ nuclei to evaluate electronic structure methods across coval

Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c...

A list confirmed by CBC News shows titles like The Handmaid's Tale and Brave New World are among books to be pulled. The development comes after a policy from Alberta's education minister outlines new...

The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods a...

We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes 1489 \emph{aug}-cc-p...