1.5k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE168 papers
- Johannes Gutenberg University MainzDE62 papers
- Centre National de la Recherche ScientifiqueFR35 papers
- Bulgarian Academy of SciencesBG25 papers
- Swiss Federal Laboratories for Materials Science and TechnologyCH21 papers
- Monash UniversityAU19 papers
- University of BernCH19 papers
- University of SzczecinPL17 papers
- Technische Universität DarmstadtDE16 papers
- Technische Universität DresdenDE16 papers
- Institute of Physical ChemistryPL15 papers
- Goethe University FrankfurtDE13 papers
58 papers · 1 filter
Enhanced sampling methods for molecular dynamics simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…
Connecting density fluctuations and Kirkwood-Buff integrals for finite-size systems
Mauricio Sevilla, Robinson Cortes-Huerto
Kirkwood-Buff integrals (KBI) connect the microscopic structure and thermodynamic properties of liquid solutions. KBI are defined in the grand canonical ensemble and evaluated assu…
Reweighting non-equilibrium steady-state dynamics along collective variables
Marius Bause, Tristan Bereau
Computer simulations generate microscopic trajectories of complex systems at a single thermodynamic state point. We recently introduced a Maximum Caliber (MaxCal) approach for dyna…
High-precision estimate of the hydrodynamic radius for self-avoiding walks
Nathan Clisby, Burkhard Duenweg
The universal asymptotic amplitude ratio between the gyration radius and the hydrodynamic radius of self-avoiding walks is estimated by high-resolution Monte Carlo simulations. By…
Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
Maziar Heidari, Kurt Kremer, Ramin Golestanian +2
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical po…
Relative Resolution: A Multipole Approximation at Appropriate Distances
Aviel Chaimovich, Kurt Kremer, Christine Peter
Recently, we introduced Relative Resolution as a hybrid formalism for fluid mixtures [1]. The essence of this approach is that it switches molecular resolution in terms or relative…
From Classical to Quantum and Back: Hamiltonian Adaptive Resolution Path Integral, Ring Polymer, and Centroid Molecular Dynamics
Karsten Kreis, Kurt Kremer, Raffaello Potestio +1
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are si…
Finite-Size Scaling of Charge Carrier Mobility in Disordered Organic Semiconductors
Pascal Kordt, Thomas Speck, Denis Andrienko
Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependen…
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
Karsten Kreis, Aoife C. Fogarty, Kurt Kremer +1
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to t…
Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers +3
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows one to treat a molecular system with different levels of resolution depending on the location of the molecule…
Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni +3
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions…
Hamiltonian adaptive resolution simulation for molecular liquids
Raffaello Potestio, Sebastian Fritsch, Pep Espanol +4
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we…
Dynamics of two topologically entangled chains
F. Ferrari, J. Paturej, M. Piatek +1
Starting from a given topological invariant, we argue that it is possible to construct a topological field theory with a finite number of Feynman diagrams and an amplitude of gauge…
Characterization of the Melting Transition in Two Dimensions at Vanishing External Pressure Using Molecular Dynamics Simulations
Daniel Asenjo, Fernando Lund, Simón Poblete +2
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external…
Coupling different levels of resolution in molecular simulations
Simon Poblete, Matej Praprotnik, Kurt Kremer +1
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual pro…
Dynamics of a three-dimensional inextensible chain
Franco Ferrari, Jaroslaw Paturej, Thomas A. Vilgis
In the first part of this work the classical and statistical aspects of the dynamics of an inextensible chain in three dimensions are investigated. In the second part the special c…
Progress in the Understanding of the Fluctuating Lattice Boltzmann Equation
Burkhard Duenweg, Ulf D. Schiller, Anthony J. C. Ladd
We give a brief account of the development of methods to include thermal fluctuations into lattice Boltzmann algorithms. Emphasis is put on our recent work (Phys. Rev. E 76, 036704…
Description of the dynamics of a random chain with rigid constraints in the path integral framework
Franco Ferrari, Jaroslaw Paturej, Thomas A. Vilgis
In this work we discuss the dynamics of a three dimensional chain which is described by generalized nonlinear sigma model The formula of the probability distribution of two topolog…
Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
L. Delle Site
Adaptive resolution molecular dynamics (MD) schemes allow for changing the number of degrees of freedom on the fly and preserve the free exchange of particles between regions of di…
A path integral approach to the dynamics of a random chain with rigid constraints
Franco Ferrari, Jaroslaw Paturej, Thomas A. Vilgis
In this work the dynamics of a freely jointed random chain which fluctuates at constant temperature in some viscous medium is studied. The chain is regarded as a system of small pa…
Driven polymer translocation through a nanopore: a manifestation of anomalous diffusion
J. L. A. Dubbeldam, A. Milchev, V. G. Rostiashvili +1
We study the translocation dynamics of a polymer chain threaded through a nanopore by an external force. By means of diverse methods (scaling arguments, fractional calculus and Mon…
An analytic expression for the electronic correlation term of the kinetic functional
L. Delle Site
We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functiona…
Adaptive molecular resolution via a continuous change of the phase space dimensionality
Matej Praprotnik, Kurt Kremer, Luigi Delle Site
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To o…
Hyperdynamics for entropic systems: time-space compression and pair correlation function approximation
Xin Zhou, Yi Jiang, Kurt Kremer +2
We develop a generalized hyperdynamics method, which is able to simulate slow dynamics in atomistic general (both energy and entropy-dominated) systems. We show that a few function…