Related papers: Efficient parallel strategy for molecular plasmoni…
We propose a parallel version of the cross interpolation algorithm and apply it to calculate high-dimensional integrals motivated by Ising model in quantum physics. In contrast to mainstream approaches, such as Monte Carlo and quasi Monte…
Diagrammatic expansions are a paradigmatic and powerful tool of quantum many-body theory. Their evaluation to high order, e.g., by the Diagrammatic Monte Carlo technique, can provide unbiased results in strongly correlated and challenging…
The large number of degrees of freedom involved in polaritonic chemistry processes considerably restricts the systems that can be described by any ab initio approach, due to the resulting high computational cost. Semiclassical methods that…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
We consider an ensemble of diatomic molecules resonantly coupled to an optical cavity under strong coupling conditions at normal incidence. Photodissociation dynamics is examined via direct numerical integration of the coupled…
We present the standard electromagnetic Particle-in-Cell method, starting from the discrete approximation of derivatives on a uniform grid. The application to second-order, centered, finite-difference discretization of the equations of…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering…
In this paper we describe a numerical method designed for modelling different kinds of astrophysical flows in three dimensions. Our method is a standard explicit finite difference method employing the local shearing-box technique. To model…
We develop a multi-dimensional, parallelized domain decomposition strategy (DDC) for mass-transfer particle tracking (MTPT) methods. These methods are a type of Lagrangian algorithm for simulating reactive transport and are able to be…
In this article we present a parallel algorithm for simulation of the heat conduction process inside the so-called pulse cryogenic cell. This simulation is important for designing the device for portion injection of working gases into…
Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of simulated models and morphologies have exceeded the capacity of any…
Different possible sources are discussed for enhancement of the calculation time when solving ordinary differential equations systems to forecast space objects' motion. This paper presents an approach for building an integrator of ordinary…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
We present a novel approach to the parallelization of the parabolic fast multipole method for a space-time boundary element method for the heat equation. We exploit the special temporal structure of the involved operators to provide an…
Probabilistic numerical solvers for ordinary differential equations (ODEs) treat the numerical simulation of dynamical systems as problems of Bayesian state estimation. Aside from producing posterior distributions over ODE solutions and…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
A high-performance gas kinetic solver using multi-level parallelization is developed to enable pore-scale simulations of rarefied flows in porous media. The Boltzmann model equation is solved by the discrete velocity method with an…
We present an efficient and highly scalable geometric method for two-dimensional ideal fluid dynamics on the sphere. The starting point is Zeitlin's finite-dimensional model of hydrodynamics. The efficiency stems from exploiting a…