Related papers: A Rotational/Roto-translational Constraint Method …
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
The calculation of the hindered roton-phonon energy levels of a hydrogen molecule in a confining potential with different symmetries is systematized for the case when the rotational angular momentum $J$ is a good quantum number. One goal of…
We have investigated the motion of a single optically trapped colloidal particle close to a limiting wall at time scales where the inertia of the surrounding fluid plays a significant role. The velocity autocorrelation function exhibits a…
Condensed Matter Physics (CMP) seeks to understand the microscopic interactions of matter at the quantum and atomistic levels, and describes how these interactions result in both mesoscopic and macroscopic properties. CMP overlaps with many…
We describe a new algorithm to solve the time dependent, frequency integrated radiation transport (RT) equation implicitly, which is coupled to an explicit solver for equations of magnetohydrodynamics (MHD) using {\sf Athena++}. The…
We consider an optimization problem related to semi-active damping of vibrating systems. The main problem is to determine the best damping matrix able to minimize influence of the input on the output of the system. We use a minimization…
In this paper, we derive the continuous space-time equations of motion of a three-dimensional geometrically exact rod, or the Cosserat rod, incorporating planar cross-sectional deformation. We then adopt the Lie group variational integrator…
Docking-based virtual screening (VS process) selects ligands with potential pharmacological activities from millions of molecules using computational docking methods, which greatly could reduce the number of compounds for experimental…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We demonstrate experimentally a method of varying the degree of directionality in laser-induced molecular rotation. To control the ratio between the number of clockwise and counter-clockwise rotating molecules (with respect to a fixed…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
The constrained gradient method (CGM) has recently been proposed to solve convex optimization and monotone variational inequality (VI) problems with general functional constraints. While existing literature has established convergence…
We introduce a second-order numerical scheme for compressible atmospheric motions at small to planetary scales. The collocated finite volume method treats the advection of mass, momentum, and mass-weighted potential temperature in…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
Our published and new experimental results by means of deuteron NMR spectroscopy in studies of molecular mobility in confinement are summarized and annalysed. Conclusions about limits of applicability of methods in disclosing several…
Learned video compression (LVC) has witnessed remarkable advancements in recent years. Similar as the traditional video coding, LVC inherits motion estimation/compensation, residual coding and other modules, all of which are implemented…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
The sliding motion of objects is typically governed by their friction with the underlying surface. Compared to translational friction, however, rotational friction has received much less attention. Here, we experimentally and theoretically…
Particles confined in droplets are called compound particles. They are encountered in various biological and soft matter systems. Hydrodynamics can play a decisive role in determining the configuration and stability of these multiphase…
We propose an exact algorithm for computing the analytical gradient within the framework of the orbital-specific-virtual (OSV) second-order M{\o}ller-Plesset (MP2) theory in resolution-of-identity (RI) approximation. We implement the exact…