Related papers: A Smolyak algorithm adapted to a system-bath separ…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
Analysing data from Smoothed Particle Hydrodynamics (SPH) simulations is about understanding global fluid properties rather than individual fluid elements. Therefore, in order to properly understand the outcome of such simulations it is…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
An explicit high-order noncanonical symplectic algorithm for ideal two-fluid systems is developed. The fluid is discretized as particles in the Lagrangian description, while the electromagnetic fields and internal energy are treated as…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
It has become commonplace to use complex computer models to predict outcomes in regions where data does not exist. Typically these models need to be calibrated and validated using some experimental data, which often consists of multiple…
I present a review of Smoothed Particle Hydrodynamics (SPH), with the aim of providing a mathematically rigorous, clear derivation of the algorithms from first principles. The method of discretising a continuous field into particles using a…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
This work presents a new multiphase SPH model that includes the shifting algorithm and a variable smoothing length formalism to simulate multi-phase flows with accuracy and proper interphase management. The implementation was performed in…
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is rigorously projected onto selected rotational…
We present a methodology for simulating dilute suspensions of particles settling under gravity, with the main purpose of overcoming limitations of triply periodic configurations, mainly the strong vertical correlation that hinders the study…
We present a MATLAB code that implements the Smoothed Particle Hydrodynamics (SPH) method. The paper reviews the continuous Navier-Stokes equations as well as their SPH approximation, adopting a coherent notation that allows to make easy…
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems. Trapped ions present a natural platform for simulating the quantum dynamics of such…
In this article a stochastic particle system approximation to the parametric sensitivity in the Smoluchowski coagulation equation is introduced. The parametric sensitivity is the derivative of the solution to the equation with respect to…
The use of adaptive spatial resolution to simulate flows of practical interest using Smoothed Particle Hydrodynamics (SPH) is of considerable importance. Recently, Muta and Ramachandran [1] have proposed an efficient adaptive SPH method…
Modeling of aggregation processes in space-inhomogeneous systems is extremely numerically challenging since complicated aggregation equations -- Smoluchowski equations are to be solved at each space point along with the computation of…
Simulations of over $10^3$ hydrodynamically coupled solid spheres are performed to investigate collective motion of linear trains and regular square arrays of particles suspended in a fluid bounded by two parallel walls. Our novel…
The dissipative quantum dynamics of an anharmonic oscillator coupled to a bath is studied with the purpose of elucidating the differences between the relaxation to a spin bath and to a harmonic bath. Converged results are obtained for the…
We present a quantum computing algorithm for the smoothed particle hydrodynamics (SPH) method. We use a normalization procedure to encode the SPH operators and domain discretization in a quantum register. We then perform the SPH summation…