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Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
This work introduces the high-order Boris-SDC method for integrating the equations of motion for electrically charged particles in an electric and magnetic field. Boris-SDC relies on a combination of the Boris-integrator with spectral…
Within the Poisson-Boltzmann (PB) approach electrolytes in contact with planar, spherical, and cylindrical electrodes are analyzed systematically. The dependences of their capacitance $C$ on the surface charge density $\sigma$ and the ionic…
We present a new self-contained convergence analysis of the particle method that can be applied to a range of PDEs, including the Camassa-Holm equation. It is a development of the analysis of Chertock, Liu and Pendleton, which used…
We study a self-similar solution of the kinetic equation describing weak wave turbulence in Bose-Einstein condensates. This solution presumably corresponds to an asymptotic behavior of a spectrum evolving from a broad class of initial data,…
An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
In this article, we study the perturbational method to construct the non-radially symmetric solutions of the compressible 2-component Camassa-Holm equations. In detail, we first combine the substitutional method and the separation method to…
Design of modern nanostructured semiconductor devices often calls for simulation tools capable of modeling arbitrarily-shaped multiscale geometries. In this work, to this end, a discontinuous Galerkin (DG) method-based framework is…
In this work we present a self-consistent cumulant expansion (SC-CE) and investigate its accuracy for the one-dimensional Holstein model with and without phonon dispersion. We show that for finite lattices sizes, the numerical integration…
In this paper, we introduce and discuss an exactly energy-conserving Particle-in-Cell method for arbitrary curvilinear coordinates. The flexibility provided by curvilinear coordinates enables the study of plasmas in complex-shaped domains…
We consider the finite-time blow-up dynamics of solutions to the self-dual Chern-Simons-Schr\"odinger (CSS) equation (also referred to as the Jackiw-Pi model) near the radial soliton $Q$ with the least $L^{2}$-norm (ground state). While a…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
An integral equation method is presented for the 1D steady-state Poisson-Nernst-Planck equations modeling ion transport through membrane channels. The differential equations are recast as integral equations using Green's 3rd identity…
A new computational method is herein discussed to systemize the development of new dielectric capacitor designs. The method predicts the identities and amounts of (1) gaseous products of decomposition, (2) the volume of the emerged solid…
We describe a charge-conserving scatter-gather algorithm for particle-in-cell simulations on unstructured grids. Charge conservation is obtained from first principles, i.e., without the need for any post-processing or correction steps. This…
Macromolecules based on dendritic or hyperbranched polyelectrolytes have been emerging as high potential candidates for biomedical applications. Here we study the charge and solvation structure of dendritic polyglycerol sulphate (dPGS) of…
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the…