4.5k citations · 4.5k across the 3 of their papers we have counts for
3 papers
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…
Multi-level Protocol for Mechanistic Reaction Studies Using Semi-local Fitted Potential Energy Surfaces
Tomislav Piskor, Peter Pinski, Thilo Mast +1
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled…
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…