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A novel multi-resolution technique called border mapping multi-resolution (BMMR) is proposed for projection-based particle methods. The BMMR aims to obtain background equivalent particle distributions in the two sides of a border between…
This paper enhances the Diffuse Interface Method (DIM) for simulating compressible multiphase flows across all Mach numbers by addressing the accuracy challenges posed at low Mach regimes. A correction to the Riemann solver is introduced,…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…
Based on the radial basis function (RBF), non-singular general solution and dual reciprocity principle (DRM), this paper presents an inheretnly meshless, exponential convergence, integration-free, boundary-only collocation techniques for…
We propose and analyze a quasi-Monte Carlo (QMC) algorithm for efficient simulation of wave propagation modeled by the Helmholtz equation in a bounded region in which the refractive index is random and spatially heterogenous. Our focus is…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
Computational fluid dynamics (CFD) is a cornerstone of classical scientific computing, and there is growing interest in whether quantum computers can accelerate such simulations. To date, the existing proposals for fault-tolerant quantum…
In this study, we presented the high-order fundamental solutions and general solutions of convection-diffusion equation. To demonstrate their efficacy, we applied the high-order general solutions to the boundary particle method (BPM) for…
Data-driven methods demonstrate considerable potential for accelerating the inherently expensive computational fluid dynamics (CFD) solvers. Nevertheless, pure machine-learning surrogate models face challenges in ensuring physical…
We present error mitigation (EM) techniques for noisy intermediate-scale quantum computers (QC) based on density matrix purification and perturbative corrections to the target energy. We incorporate this scheme into the variational quantum…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…
Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
Quantum annealers like those from D-Wave Systems implement adiabatic quantum computing to solve optimization problems, but their analog nature and limited control functionalities present challenges to correcting or mitigating errors. As…
We propose a general variance reduction strategy for diffusion processes. Our approach does not require the knowledge of the measure that is sampled, which may indeed be unknown as for nonequilibrium dynamics in statistical physics. We show…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
We describe a numerical method for the solution of acoustic exterior scattering problems based on the time-domain boundary integral representation of the solution. As the spatial discretization of the resulting time-domain boundary integral…