Related papers: Radiative equilibrium boundary condition and corre…
In an attempt to bypass the sign problem in quantum Monte Carlo simulation of electronic systems within the framework of fixed node approach, we derive the exclusion principle "Two electrons can't be at the same external isopotential…
We present methods for analyzing and designing cylindrical electromagnetic metasurfaces with non-circular cross sections based on conformal transformations. It can be difficult to treat surfaces with non-canonical geometries since they…
Mass-conserving reaction-diffusion (MCRD) systems are widely used to model phase separation and pattern formation in cell polarity, biomolecular condensates, and ecological systems. Numerical simulations and formal asymptotic analysis…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
We derive and implement a suitable boundary condition for the kinetic description of the electrons inside a plasma, which takes into account microphysical processes inside the wall. It is based on the surface scattering kernel, which…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
The equilibrium of a finite-beta cylindrical RFP plasma in the presence of saturated-amplitude tearing modes is investigated. The singularities arising from the perturbative analysis of the MHD force balance equation JxB=grad(p) are…
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand-canonical-ensemble molecular dynamics (REGC-MD) and apply…
Heat-flux boundary conditions are challenging to implement efficiently in rarefied gas flow simulations because the wall-reflected gas temperature and density must be determined dynamically during the computation. This paper aims to tackle…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
Discrete transparent boundary conditions (DTBC) and the Perfectly Matched Layers (PML) method for the realization of open boundary conditions in quantum device simulations are compared, based on the stationary and time-dependent…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
Stochastic boundary conditions for interactions with a particle reservoir are discussed in many-particle systems. We introduce the boundary conditions with the injection rate and the momentum distribution of particles coming from a particle…
The dynamic critical behavior of isotropic Heisenberg ferromagnets with a planar free surface is investigated by means of field-theoretic renormalization group techniques and high-precision computer simulations. An appropriate semi-infinite…
The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\bf 79}, 195117 (2009); Reboredo, {\it ibid.} {\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and…
Every mathematical model describing physical phenomena is an approximation to model reality, hence has its limitations. Depending on characteristic values of the variables in the model, different aspects of the model and, e.g.,…
In recent years, new functionality and unprecedented wavefront control has been enabled by the introduction of bianisotropic metasurfaces. A bianisotropic metasurface is characterized by an electric response, a magnetic response, and an…
In this study a new type of non-reflective boundary condition (NRBC) for the Lattice Boltzmann Method (LBM) is proposed; the Non-equilibrium Symmetry Boundary Condition (NSBC). The idea behind this boundary condition is to utilize the…
We propose a general theoretical description of chemical reactions occurring on a catalytic surface with heterogeneous reactivity. The propagator of a diffusion-reaction process with eventual absorption on the heterogeneous partially…
We propose a novel approach for modeling chemical reactions within the particle-based Fokker-Planck framework for gas flow simulations which conserves mass, momentum, and energy while retaining the performance advantages of the…