41 citations · 43 across the 8 of their papers we have counts for
9 papers
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan +2
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmet…
The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…
Tuning the Electronic Structure of Graphene by Controlling Spatial Confinement
Mohammadamir Bazrafshan, Thomas. D. Kühne
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor,…
Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems
Hossein Tahmasbi, Michael Beerbaum, Bartosz Brzoza +2
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular bindi…
Revisiting the Impact of Single-Vacancy Defects on Electronic Properties of Graphene
Mohammadamir Bazrafshan, Thomas. D. Kühne
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the rol…
Electron correlation effects and spin-liquid state in the Herbertsmithite Kagome lattice
Sam Azadi, Kühne
We employ real-space variational quantum Monte Carlo methods with resonating valence bond many-body wave functions to investigate electron correlation effects in the Kagome system…
CP2K on the road to exascale
Thomas D. Kühne, Christian Plessl, Robert Schade +1
The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the s…
Nuclear quantum effects on the vibrational dynamics of the water-air interface
Deepak Ojha, Andrés Henao, Frederik Zysk +1
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The i…
Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
Deepak Ojha, Andres Henao, Thomas D Kühne
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is inve…