21 citations · 53 across the 7 of their papers we have counts for
7 papers
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…
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
Maximilian Graml, Jan Wilhelm
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crys…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
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…
Spin-orbit torque in single-molecule junctions from ab initio
María Camarasa-Gómez, Daniel Hernangómez-Pérez, Ferdinand Evers
The use of electric fields applied across magnetic heterojunctions that lack spatial inversion symmetry has been previously proposed as a non-magnetic mean of controlling localized…
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…
Influence of chirp and carrier-envelope phase on non-integer high-harmonic generation
Maximilian Graml, Maximilian Nitsch, Adrian Seith +2
High harmonic generation (HHG) is a versatile technique for probing ultrafast electron dynamics. While HHG is sensitive to the electronic properties of the target, HHG also depends…