• Publications
  • Influence
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
A new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab initio simulations is presented, which allows abinitio molecular dynamics of much larger time and length scales than previously thought feasible. Expand
Nucleation mechanism for the direct graphite-to-diamond phase transition.
It is demonstrated that the large lattice distortions that accompany the formation of diamond nuclei inhibit the phase transition at low pressure, and direct it towards the hexagonal diamond phase at higher pressure. Expand
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach.
This work assesses the accuracy of ab initio molecular dynamics at the semilocal density functional level of theory to describe structural and dynamic properties of liquid water at ambient conditions and can estimate both the thermodynamic value of the diffusion coefficient and the shear viscosity. Expand
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water.
New insights are presented into the nature of local interactions in water obtained using a novel energy-decomposition method that shows that although a water molecule forms, on average, two strong donor and two strong acceptor bonds, there is a significant asymmetry in the energy of these contacts. Expand
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
We elucidate the microscopic mechanism of long-range proton conduction in poly[vinyl phosphonic acid] (PVPA), a highly promising proton conducting polymer. Using a steered ab initio molecularExpand
Second generation Car–Parrinello molecular dynamics
  • T. Kühne
  • Physics, Computer Science
  • 1 July 2014
This review is intended to outline the basic principles of ab initio molecular dynamics and the recently devised Car–Parrinello‐like approach to Born–Oppenheimer molecular dynamics, which unifies the best of both schemes. Expand
First-principles study of crystalline and amorphous Ge(2)Sb(2)Te(5) and the effects of stoichiometric defects.
It turned out Ge/Sb deficiencies (excess) in the cubic phase induce a shift of the Fermi level inside the valence (conduction) bands outside the bandgap, while the amorphous network is flexible enough to accommodate defects in stoichiometry. Expand
Study of water adsorption and capillary bridge formation for SiO(2) nanoparticle layers by means of a combined in situ FT-IR reflection spectroscopy and QCM-D set-up.
Water adsorption and capillary bridge formation within a layer of SiO2-nanoparticles were studied in situ by means of a combination of quartz crystal microbalance (QCM-D) with dissipation analysisExpand
Proton transfer through the water gossamer
This work uses first-principles simulations to demonstrate that the currently accepted picture of proton diffusion is in need of revision, and shows that proton and hydroxide diffusion occurs through periods of intense activity involving concerted proton hopping followed by periods of rest. Expand
Vibrational Spectroscopy and Dynamics of Water.
An overview of recent static and time-resolved vibrational spectroscopic studies of liquid water from ambient conditions to the supercooled state, as well as of crystalline and amorphous ice forms, reveals a coherent picture of water dynamics and energetics. Expand