4 papers
Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions
Gabriel Breuil, Kaltrina Shehu, Elise Lognon +3
In this paper we discuss the reliability of two computational methods (numerical integration on Cartesian grids, and population analysis) used for evaluating scalar quantities rela…
Theoretical insights into the topology of molecular excitons from single-reference excited states calculation methods
Thibaud Etienne
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing ho…
Charge separation: From the topology of molecular electronic transitions to the dye/semiconductor interfacial energetics and kinetics
Thibaud Etienne, Mariachiara Pastore
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics…
A comprehensive, self-contained derivation of the one-body density matrices from single-reference excited-state calculation methods using the equation-of-motion formalism
Thibaud Etienne
In this contribution we review in a rigorous, yet comprehensive fashion the assessment of the one-body reduced density matrices derived from the most used single-reference excited-…