Related papers: Revised self-consistent continuum solvation in ele…
The upwind conservation element and solution element (CESE) scheme is an alternative discontinuity-capturing numerical approach to solving hyperbolic conservation laws. To evaluate the numerical properties of this spatiotemporal coupled…
Resolving numerically Vlasov-Poisson equations for initially cold systems can be reduced to following the evolution of a three-dimensional sheet evolving in six-dimensional phase-space. We describe a public parallel numerical algorithm…
The Bardeen-Cooper-Schrieffer (BCS) formalism is extended by including the single-particle continuum in order to analyse the evolution of pairing in an isotopic chain from stability up to the drip line. We propose a continuum discretized…
Counterion distribution around an isolated flexible polyelectrolyte in the presence of a divalent salt is evaluated using the adsorption model [M. Muthukumar, J. Chem. Phys. {\bf 120}, 9343 (2004)] that considers Bjerrum length, salt…
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…
The ion distribution around charged colloids in solution has been investigated intensely during the last decade. However, few theoretical approaches have included the influence of variation in the dielectric permittivity within the system,…
We find the perturbation spectrum of a family of spherically symmetric and continuously self-similar (CSS) exact solutions that appear to be relevant for the critical collapse of scalar field matter in 2+1 spacetime dimensions. The rate of…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
An outline is given of an extended perturbative solution of Euclidean QCD which systematically accounts for a class of nonperturbative effects, while allowing renormalization by the perturbative counterterms. Proper vertices Gamma are…
This paper proposes and validates two new particle regularization techniques for the Smoothed Particle Hydrodynamics (SPH) numerical method to improve its stability and accuracy for free surface flow simulations. We introduce a general form…
We study continuous finite element dicretizations for one dimensional hyperbolic partial differential equations. The main contribution of the paper is to provide a fully discrete spectral analysis, which is used to suggest optimal values of…
The electromagnetic behavior of plasmonic structures can be predicted after discretizing and solving a linear system of equations, derived from a continuous surface integral equation (SIE) and the appropriate boundary conditions, using a…
We present an arbitrarily high-order, conditionally stable, partitioned spectral deferred correction (SDC) method for solving multiphysics problems using a sequence of pre-existing single-physics solvers. This method extends the work in [1,…
We relax the usual diagonal constraint on the matrix representation of the eigenvalue wave equation by allowing it to be tridiagonal. This results in a larger solution space that incorporates an exact analytic solution for the non-central…
The model under consideration is the two-dimensional (2D) one-component plasma of pointlike charged particles in a uniform neutralizing background, interacting through the logarithmic Coulomb interaction. Classical equilibrium statistical…
The convergence of iterative schemes to achieve self-consistency in mean field problems such as the Schr\"odinger-Poisson equation is notoriously capricious. It is particularly difficult in regimes where the non-linearities are strong such…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
Two-dimensional coherent spectroscopy (2DCS) is a nonlinear spectroscopy technique capable of identifying whether apparent continua in linear response are made out of multiplets of sharp deconfined quasiparticles. This makes it a potent…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…