67 citations · 126 across the 4 of their papers we have counts for
4 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Perturbation Theory
Fabio Caruso, Viktor Atalla, Xinguo Ren +3
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G…
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
Oliver T. Hofmann, Viktor Atalla, Nikolaj Moll +2
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrene…
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Noa Marom, Robert A. DiStasio, Viktor Atalla +4
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polym…