21 citations · 53 across the 7 of their papers we have counts for
3 papers · 1 filter
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Gaussian basis sets for all-electron excited-state calculations of large molecules
Rémi Pasquier, Maximilian Graml, Jan Wilhelm
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting…
Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
Maximilian Graml, Klaus Zollner, Daniel Hernangómez-Pérez +2
The method is widely used for calculating the electronic band structure of materials. The high computational cost of algorithms prohibits their application to many system…