Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches

por De Santis, Matteo, Vallet, Valérie, Gomes, André Severo Pereira
Publicado 2022

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

por Pototschnig, Johann V., Dyall, Kenneth G., Visscher, Lucas, Gomes, André Severo Pereira
Publicado 2021

Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn–Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques

por De Santis, Matteo, Sorbelli, Diego, Vallet, Valérie, Gomes, André Severo Pereira, Storchi, Loriano, Belpassi, Leonardo
Publicado 2022