Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions

por De Santis, Matteo, Belpassi, Leonardo, Jacob, Christoph R., Severo Pereira Gomes, André, Tarantelli, Francesco, Visscher, Lucas, Storchi, Loriano
Publicado 2020

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

por Pototschnig, Johann V., Papadopoulos, Anastasios, Lyakh, Dmitry I., Repisky, Michal, Halbert, Loïc, Severo Pereira Gomes, André, Jensen, Hans Jørgen Aa, Visscher, Lucas
Publicado 2021