相关论文: A Vectorized Algorithm for Molecular Dynamics of S…
A modification of the implicit algorithm for particle-in-cell simulations proposed by Petrov and Davis [2011] is presented. The original lattice arrangement is not inherently divergence-free, possibly leading to unphysical results. This…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
The production of molecules from dual species atomic quantum gases has enabled experiments that employ molecules at nanoKelvin temperatures. As a result, every degree of freedom of these molecules is in a well-defined quantum state and…
We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice, analogous to the Hubbard model that describes ultracold atoms in a lattice. In stark contrast to the Hubbard model,…
We study a LiCs strongly-interacting molecular gas loaded into an one-dimensional optical lattice at quarter filling. The molecules are in the lowest electronic and vibrational state, $X^{1}\Sigma$ ($\nu=0$). Due to the large intermolecular…
Discrete particle simulations have become the standard in science and industrial applications exploring the properties of particulate systems. Most of such simulations rely on the concept of interacting spherical particles to describe the…
A GPU-accelerated version of the lattice Boltzmann method for efficient simulation of soft materials is introduced. Unlike standard approaches, this method reconstructs the distribution functions from available hydrodynamic variables…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
In swarm robotics, just as for an animal swarm in Nature, one of the aims is to reach and maintain a desired configuration. One of the possibilities for the team, to reach this aim, is to see what its neighbours are doing. This approach…
We present the efficient and universal numerical method for simulation of interacting quantum gas kinetics on a finite momentum lattice, based on the Boltzmann equation for occupation numbers. Usually, the study of models with two-particle…
Molecular dynamics simulations of folding in an off-lattice protein model reveal a nucleation scenario, in which a few well-defined contacts are formed with high probability in the transition state ensemble of conformations. Their…
We present local distributed, stochastic algorithms for \emph{alignment} in self-organizing particle systems (SOPS) on two-dimensional lattices, where particles occupy unique sites on the lattice, and particles can make spatial moves to…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or polymers moving in a fluidic molecular environment. Our…
Contact interactions can be used to describe a system of particles at unitarity, contribute to the leading part of nuclear interactions and are numerically non-trivial because they require a proper regularization and renormalization scheme.…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
This paper constructs a new interacting particle system on a two--dimensional lattice with geometric jumps near a boundary which partially reflects the particles. The projection to each horizontal level is Markov, and on every level the…
In this paper we continue the study of the derivation of different types of kinetic equations which arise from scaling limits of interacting particle systems. We began this study in \cite{NVW}. More precisely, we consider the derivation of…
This study presents a novel quantum algorithm for lattice gas automata simulation with a single time step, demonstrating logarithmic complexity in terms of $CX$ gates. The algorithm is composed of three main steps: collision, mapping, and…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…