463 citations · 2.3k across the 58 of their papers we have counts for
4 papers · 1 filter
On the optimal calculation of the pair correlation function for an orthorombic system
Kai A. F. Röhrig, Thomas D. Kühne
We present a new computational method to calculate arbitrary pair correlation functions of an orthorombic system in the most efficient way. The algorithm is demonstrated by the cal…
Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune
Dorothee Richters, Thomas D. Kühne
We present large scale electronic structure based molecular dynamics simulations of liquid methane at planetary conditions. In particular, we address the controversy of whether or…
Self-consistent field theory based molecular dynamics with linear system-size scaling
Dorothee Richters, Thomas D. Kühne
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electr…
Ab-Initio Molecular Dynamics
Thomas D. Kühne
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classi…