4.5k citations · 5.4k across the 15 of their papers we have counts for
15 papers
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…
Towards GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz +2
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementat…
Low-scaling with benchmark accuracy and application to phosphorene nanosheets
Jan Wilhelm, Patrick Seewald, Dorothea Golze
is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional implementation, however, its computational cost is $…
Semiconductor-Bloch Formalism: Derivation and Application to High-Harmonic Generation from Dirac Fermions
Jan Wilhelm, Patrick Grössing, Adrian Seith +5
We rederive the semiconductor Bloch equations emphasizing the close link to the Berry connection. Our rigorous derivation reveals the existence of two further contributions to the…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…