相关论文: Revised Periodic Boundary Conditions: Fundamentals…

Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-dynamic electronic correlation effects.…

Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…

A growing number of superconducting materials display evidence for spontaneous time-reversal symmetry breaking (TRSB) below their critical transition temperatures. Precisely what this implies for the nature of the superconducting ground…

Bifurcation problems in which periodic boundary conditions (PBC) or Neumann boundary conditions (NBC) are imposed often involve partial differential equations that have Euclidean symmetry. In this case posing the bifurcation problem with…

The superfluid stiffness fundamentally constrains the transition temperature of superconductors, especially in the strongly coupled regime. However, accurately determining this inherently quantum many-body property in microscopic models…

We present a novel technique for the imposition of non-linear entropy conservative and entropy stable solid wall boundary conditions for the compressible Navier-Stokes equations in the presence of an adiabatic wall, or a wall with a…

We present a computational framework for the simulation of blood flow with fully resolved red blood cells (RBCs) using a modular approach that consists of a lattice Boltzmann solver for the blood plasma, a novel finite element based solver…

We consider fully discrete embedded finite element approximations for a shallow water hyperbolic problem and its reduced-order model. Our approach is based on a fixed background mesh and an embedded reduced basis. The Shifted Boundary…

The 1D Schr\"odinger equation closed with the transparent boundary conditions(TBCs) is known as a successful model for describing quantum effects, and is usually considered with a self-consistent Poisson equation in simulating quantum…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

Robust Model Predictive Control (MPC) for nonlinear systems is a problem that poses significant challenges as highlighted by the diversity of approaches proposed in the last decades. Often compromises with respect to computational load,…

In this paper an exact transparent boundary condition (TBC) for the multidimensional Schr\"odinger equation in a hyperrectangular computational domain is proposed. It is derived as a generalization of exact transparent boundary conditions…

This report is dedicated to the construction and analysis of so-called Generalized Impedance Boundary Conditions (GIBCs) used in electromagnetic scattering problems from imperfect conductors as higher order approximations of a perfect…

Theoretical studies and experiments in the last six years have revealed the potential for novel behaviours and functionalities in device physics through the synthetic engineering of negatively-curved spaces. For instance, recent…

This research introduces a novel approach to resampling periodically correlated (PC) time series using bandpass filters for frequency separation called the Variable Bandpass Periodic Block Bootstrap (VBPBB) and then examines the significant…

This research explores refined boundary conditions for a traction-free surface in a non-local micropolar half-space, combining non-local and micropolar elasticity effects to study Rayleigh wave propagation in an isotropic, homogeneous…

Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…

All-atom simulations have become increasingly popular to study conformational and dynamical properties of nucleic acids as they are accurate and provide high spatial and time resolutions. This high resolution however comes at a heavy…

Outer boundary conditions for strongly and symmetric hyperbolic formulations of 3D Einstein's field equations with a live gauge condition are discussed. The boundary conditions have the property that they ensure constraint propagation and…

Periodic signals composed of periodic mixtures admit sparse representations in nested periodic dictionaries (NPDs). Therefore, their underlying hidden periods can be estimated by recovering the exact support of said representations. In this…