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Different methods of calculation of quantum corrections to the thermodynamical characteristics of a black hole are discussed and compared. The relation between on-shell and off-shell approaches is established. The off-shell methods are used…
We present a method for general relativistic smoothed particle hydrodynamics (GRSPH), based on an entropy-conservative form of the general relativistic hydrodynamic equations for a perfect fluid. We aim to replace approximate treatments of…
We study the radial distribution of pressure, density, temperature and flow velocity fields at different times in a two dimensional hard sphere gas that is initially at rest and disturbed by injecting kinetic energy in a localized region…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model [J. Chem. Phys. {\bf 120}, 6085 (2004)]. We find that the transformation of water into a low density liquid in the…
Numerical solutions of the incompressible magnetohydrodynamic (MHD) equations are reported for the interior of a rotating, perfectly-conducting, rigid spherical shell that is insulator-coated on the inside. A previously-reported spectral…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
We test and improve the numerical schemes in our smoothed particle hydrodynamics (SPH) code for cosmological simulations, including the pressure-entropy formulation (PESPH), a time-dependent artificial viscosity, a refined timestep…
Smoothed particle hydrodynamics (SPH) has been extensively studied in computer graphics to animate fluids with versatile effects. However, SPH still suffers from two numerical difficulties: the particle deficiency problem, which will…
Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
We develop a method for computing the free-energy of a canonical ensemble of quantum fields near the horizon of a rotating black hole. We show that the density of energy levels of a quantum field on a stationary background can be related to…
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter complexes in solution. Deriving a molecular interpretation of the scattering signals requires methods for…
Colloid models have frequently been used to successfully describe the influence of protein-protein interactions on antibody solution properties, but they suffer from inherent problems due to the anisotropic shape of the particles. The net…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
In the present manuscript, we consider the problem of dispersive wave simulation on a rotating globally spherical geometry. In this Part IV, we focus on numerical aspects while the model derivation was described in Part III. The algorithm…
Our ability to numerically model and understand the complex flow behavior of solid-bearing suspensions has increased significantly over the last couple of years, partly due to direct numerical simulations that compute flow around individual…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
We compute entanglement entropy for free massive scalar fields in anti-de Sitter (AdS) space. The entangling surface is a minimal surface whose boundary is a sphere at the boundary of AdS. The entropy can be evaluated from the thermal free…
Statistical solutions are time-parameterized probability measures on spaces of integrable functions, that have been proposed recently as a framework for global solutions and uncertainty quantification for multi-dimensional hyperbolic system…