Related papers: 'Divide-and-conquer' semiclassical molecular dynam…
Hydrodynamics is nowadays understood as an effective field theory that describes the dynamics of the long-wavelength and slow-time fluctuations of an underlying microscopic theory. In this work we extend the relativistic hydrodynamics to…
We use three-dimensional simulations to study the statistics of supersonic turbulence in molecular clouds. Our numerical experiments describe driven turbulent flows with an isothermal equation of state, Mach numbers around 10, and various…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
In order to investigate the rheological properties of viscoelastic fluids by mesoscopic hydrodynamics methods, we develop a multi-particle collision dynamics (MPC) model for a fluid of harmonic dumbbells. The algorithm consists of…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Supersolids are theoretically predicted quantum states that break the continuous rotational and translational symmetries of liquids while preserving superfluid transport properties. Over the last decade, much progress has been made in…
We present a Monte Carlo wavefunction method for semiclassically modeling spin-$\frac12$ systems in a magnetic field gradient in one dimension. Our model resolves the conflict of determining what classical force an atom should be subjected…
A study is reported of the quantum scattering resonances of dissociating molecules using a semiclassical approach based on periodic-orbit theory. The dynamics takes place on a potential energy surface with an energy barrier separating two…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Using a fluid-particle dynamics approach, we numerically study the effects of hydrodynamic interactions on the collective dynamics of active suspensions within a simple model for bacterial motility: each microorganism is modeled as a…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
We investigate the hydrodynamic properties of a fluid simulated with a mesoscopic solvent model. Two distinct regimes are identified, the `particle regime' in which the dynamics is gas-like, and the `collective regime' where the dynamics is…
We study the quantum evolution in dimension three of a system composed by a test particle interacting with an environment made of $N$ harmonic oscillators. At time zero the test particle is described by a spherical wave, i.e. a highly…
We develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a doubly-periodic geometry with either a…
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``$1 \over 2$-Ne") atoms. A general form of trial function is developed for which…
Recent results from high-resolution solar granulation observations indicate the existence of a population of small granular cells that are smaller than 600 km in diameter. These small convective cells strongly contribute to the total area…
This is a new book of quantum Hierarchic theory of condensed matter, general for liquids and solids, developed by this author during 20 years and its numerous applications. Computer program, based on new theory, was used for simulations of…
We simulate the mesoscopic dynamics of droplets formed by phase separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in…