output
19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2011 · cond-mat.softShow all

8 papers · 2 filters

cond-mat.soft2011★ 26 cited

Velocity autocorrelation function of a Brownian particle

D. Chakraborty

In this article, we present molecular dynamics study of the velocity autocorrelation function (VACF) of a Brownian particle. We compare the results of the simulation with the exact…

cond-mat.soft2011★ 42 cited

Generalised Einstein Relation for Hot Brownian Motion

D. Chakraborty, M. V. Gnann, D. Rings +4

The Brownian motion of a hot nanoparticle is described by an effective Markov theory based on fluctuating hydrodynamics. Its predictions are scrutinized over a wide temperature ran…

cond-mat.soft2011★ 17 cited

Thermodynamics of polymer adsorption to a flexible membrane

Steffen Karalus, Wolfhard Janke, Michael Bachmann

We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tet…

cond-mat.soft2011★ 19 cited

Monomer dynamics of a wormlike chain

Jakob Tómas Bullerjahn, Sebastian Sturm, Lars Wolff +1

We derive the stochastic equations of motion for a tracer that is tightly attached to a semiflexible polymer and confined or agitated by an externally controlled potential. The gen…

cond-mat.soft2011★ 12 cited

Hierarchies in Nucleation Transitions

Christoph Junghans, Wolfhard Janke, Michael Bachmann

We discuss the hierarchy of subphase transitions in first-order-like nucleation processes for an exemplified aggregation transition of heteropolymers. We perform an analysis of the…

cond-mat.soft2011★ 39 cited

Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers

Christoph Junghans, Michael Bachmann, Wolfhard Janke

By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick…