Related papers: 'Divide-and-conquer' semiclassical molecular dynam…
Dipole-conserving fluids serve as examples of kinematically constrained systems that can be understood on the basis of symmetry. They are known to display various exotic features including glassylike dynamics, subdiffusive transport, and…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by…
We propose a framework for a global description of the dynamics of complex flows via clusterized spatial representations of the flow, isolating and identifying local dynamics, retrieving different Space-Time Cluster-Based Network Models…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correction to the classical interaction potential. This correction…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Within these studies, atomic scale molecular dynamics simulations have been performed to analyze the behavior of water droplets and ice clusters on hydrophilic and hydrophobic surfaces subjected to high-frequency vibrations. The methodology…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Excitons in semiconductors can form a variety of collective states leading to different regimes of exciton propagation. Here we theoretically demonstrate the possibility to reach the viscous hydrodynamic -- liquid-like -- regime of exciton…
Via a sequence of approximations of the Lagrangian in Hamilton's principle for dispersive nonlinear gravity waves we derive a hierarchy of Hamiltonian models for describing wave-current interaction (WCI) in nonlinear dispersive wave…
Viscous hydrodynamics serves as a successful mesoscopic description of the Quark-Gluon Plasma produced in relativistic heavy-ion collisions. In order to investigate, how such an effective description emerges from the underlying microscopic…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
In this work, the nonlinear dynamics of a fully three-dimensional multicomponent vesicle in shear flow are explored. Using a volume- and area-conserving projection method coupled to a gradient-augmented level set and surface phase method,…
A partial-wave method is developed to deal with small molecules dominated by a central atom as an extension of earlier single-center methods. In particular, a model potential for the water molecule is expanded over a basis of spherical…
We use a semiclassical approach to study out of equilibrium dynamics and transport in quantum systems with massive quasiparticle excitations having internal quantum numbers. In the universal limit of low energy quasiparticles, the system is…
The so-called 'raspberry' model refers to the hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of colloidal particles, originally developed by [V. Lobaskin and B. D\"unweg, New J.…