180 citations · 858 across the 19 of their papers we have counts for
3 papers · 1 filter
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation…
Adaptive Resolution Molecular Dynamics Technique: Down to the Essential
Christian Krekeler, Animesh Agarwal, Christoph Junghans +2
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a for…
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…