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Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend…
The explicit evaluation of linear response coefficients for interacting many-particle systems still poses a considerable challenge to theoreticians. In this work we use a novel many-particle renormalization technique, the so-called…
We discuss the electromagnetic properties of both a charged free particle, and a charged particle bounded by an harmonic potential, within collapse models. By choosing a particularly simple, yet physically relevant, collapse model, and…
The hyperspherical harmonic basis is used to describe bound states in an $A$--body system. The approach presented here is based on the representation of the potential energy in terms of hyperspherical harmonic functions. Using this…
Parallel implementation of numerical adaptive mesh refinement (AMR)strategies for solving 3D elastostatic contact mechanics problems is an essential step toward complex simulations that exceed current performance levels. This paper…
We propose a novel meshless method to compute harmonic maps and conformal maps for surfaces embedded in the Euclidean 3-space, using point cloud data only. Given a surface, or a point cloud approximation, we simply use the standard cubic…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
The three-body scattering problem in Coulombic systems is widespread, however yet unresolved problem by the mathematically rigorous methods. In this work this long term challenge has been undertaken by combining distorted waves and…
Electrostatic interactions between dielectric objects are complex and of a many-body nature, owing to induced surface bound charge. We present a collection of techniques to simulate dynamical dielectric objects. We calculate the surface…
We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…
We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We…
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when dielectric mismatch…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
The Poisson-Boltzmann equation for a strongly charged plate inside a generic charge-asymmetric electrolyte is solved using the method of asymptotic matching. Both near field and far field asymptotic behaviors of the potential are…
High harmonic spectroscopy has the potential to combine attosecond temporal with sub-Angstrom spatial resolution of the early nuclear and multielectron dynamics in molecules. It involves strong field ionization of the molecule by the IR…
This paper proposes a fast multi-band image fusion algorithm, which combines a high-spatial low-spectral resolution image and a low-spatial high-spectral resolution image. The well admitted forward model is explored to form the likelihoods…
Dielectrically confined Coulomb systems are widely employed in molecular dynamics (MD) simulations. Despite extensive efforts in developing efficient and accurate algorithms for these systems, rigorous and accurate error estimates, which…