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We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
For a long time, performing converged path integral simulations at ultra-low, but finite temperatures of a few Kelvin has been a nearly impossible task. However, recent developments in advanced colored noise thermostatting schemes for path…
This paper introduces an interacting-particle optimization method tailored to possibly non-convex composite optimization problems, which arise widely in signal processing. The proposed method, \emph{ProxiCBO}, integrates consensus-based…
The thermodynamic properties of an ideal bosonic system composed of particles and antiparticles at finite temperatures are examined within the framework of a scalar field model. It is assumed that particle-antiparticle pair creation occurs;…
We detail the use of simple machine learning algorithms to determine the critical Bose-Einstein condensation (BEC) critical temperature $T_\text{c}$ from ensembles of paths created by path-integral Monte Carlo (PIMC) simulations. We quickly…
The particles on demand (PonD) method is a new kinetic theory model that allows for simulation of high speed compressible flows. While standard Lattice-Boltzmann is limited by a fixed reference frame, significantly reducing the range of…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
When supersonic plasma flows collide, many physical processes contribute to the morphology of the resulting shock. One of these processes is the acceleration of non-thermal ions, which will, eventually, reach relativistic speeds and become…
In this work we consider a general non-autonomous hybrid system based on the integrate-and-fire model, widely used as simplified version of neuronal models and other types of excitable systems. Our unique assumption is that the system is…
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by…
We present a collocated-grid framework for Direct Numerical Simulations of polydisperse particles submerged in a viscous fluid. The fluid-particle forces are coupled with the Immersed Boundary Method (IBM) while the particle-particle forces…
The mixed spectral element method (MSEM) is applied to solve the waveguide problem with Bloch periodic boundary condition (BPBC). Based on the BPBC for the original Helmholtz equation and the periodic boundary condition (PBC) for the…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…
Computational fluid dynamics (CFD) studies have been increasingly used for blood flow simulations in intracranial aneurysms (ICAs). However, despite the continuous progress of body-fitted CFD solvers, generating a high quality mesh is still…
A Waveguide Port Boundary Condition (WPBC) based on the restriction of the approximation space is presented in the context of Finite Element Analysis. As well as reducing the computational domain in the same manner as the traditional WPBC,…
Modern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann operator to expedite convergence of equilibrium averages.…
We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried…