4.5k citations · 4.5k across the 4 of their papers we have counts for
4 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…
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…
Efficient band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Rémi Pasquier, María Camarasa-Gómez, Anna-Sophia Hehn +2
We present a space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density respon…
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…