463 citations · 2.3k across the 58 of their papers we have counts for
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Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
Franz Pöschel, Johann Pototschnig, Frederick Stein +6
Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-…
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 UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials
Hossein Mirhosseini, Tiziano M. A. Müller, Matthias Krack +2
Reliable density-functional simulations require numerical settings whose residual errors are smaller than the chemical and materials trends being interpreted. In CP2K/Quickstep, th…
Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
Thomas Spura, Hossam Elgabarty, Thomas D. Kühne
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear…
"On-the-fly" calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface
Deepak Ojha, Thomas D Kühne
In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive powe…
Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
Jure Gujt, Peter Zimmer, Frederik Zysk +4
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS in water are presented. The first…