Skip to Main content Skip to Navigation

Last submission, any type of documents

[hal-02907956] Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

 (08/09/2020)  
The Bethe-Salpeter equation (BSE) formalism is a computationally affordable method for the calculation of accurate optical excitation energies in molecular systems. Similar to the ubiquitous adiabatic approximation of time-dependent density-functional theory, the static approximation, which substitutes a dynamical (\ie, frequency-dependent) kernel by its static limit, is usually enforced in most implementations of the BSE formalism. Here, going beyond the static approximation, we compute the dynamical correction of the electron-hole screening for molecular excitation energies thanks to a renormalized first-order perturbative correction to the static BSE excitation energies. The present dynamical correction goes beyond the plasmon-pole approximation as the dynamical screening of the Coulomb interaction is computed exactly within the random-phase approximation. Our calculations are benchmarked against high-level (coupled-cluster) calculations, allowing to assess the clear improvement brought by the dynamical correction for both singlet and triplet optical transitions.

[hal-02921286] Taming the fixed-node error in diffusion Monte Carlo via range separation

 (09/09/2020)  

[hal-02928385] Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach

 (09/09/2020)  

[hal-02928388] Dynamical Kernels for Optical Excitations

 (09/09/2020)  

[hal-02873004] The Bethe-Salpeter Equation Formalism: From Physics to Chemistry

 (10/09/2020)  

[hal-02919658] Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids

 (09/09/2020)  

[hal-02900811] Atoms and molecules in soft confinement potentials

 (21/07/2020)  

[hal-02899747] Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

 (26/08/2020)  

[hal-02899709] Ab initio diabatic and adiabatic calculations for francium hydride FrH

 (16/07/2020)  

[hal-02866491] Origin of ferromagnetism and magnetic anisotropy in a family of copper(II) triangles

 (02/07/2020)  

[hal-02481706] The DIRAC code for relativistic molecular calculations

 (20/08/2020)  

[hal-02767551] A weight-dependent local correlation density-functional approximation for ensembles

 (10/06/2020)  

[hal-02767530] Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems

 (10/06/2020)  

[hal-02488633] A new spectroscopic method for measuring ferric diffusion coefficient in gelatin-based dosimeter gels

 (05/08/2020)  

[hal-02485688] Variational principles in quantum Monte Carlo: the troubled story of variance minimization

 (20/07/2020)  

Search

Last submission with fulltext

Chargement de la page

Keywords

Chargement de la page