13 citations · 15 across the 6 of their papers we have counts for
5 papers · 1 filter
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…
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
Kousuke Nakano, Stefano Battaglia, Jürg Hutter
Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of th…
A general framework for active space embedding methods: applications in quantum computing
Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin +2
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and envi…