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Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…
This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…
We study the nucleation and growth of flame fronts in slow combustion. This is modeled by a set of reaction-diffusion equations for the temperature field, coupled to a background of reactants and augmented by a term describing random…
We consider the influence of realistic island diffusion rates to homoepitaxial growth on metallic surfaces using a recently developed rate equation model which describes growth in the submonolayer regime with hyperthermal deposition. To…
The nonlinear evolution equation for the scattering amplitude of colour dipole off the heavy nucleus is solved in the double logarithmic approximation. It is found that if the initial parton density in a nucleus is smaller then some…
I classify multiphoton absorption into separable, linked, and simultaneous processes. The first and second types can be distinguished when the rate-equation approximation is valid whereas the third type refers to the case when the full…
We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…
Energy reconstruction in calorimeters operating in high luminosity particle colliders has become a remarkable challenge. In this scenario, pulses from a calorimeter front-end output overlap each other (pile-up effect), compromising the…
The present paper deals with the study of the fluence rate over both healthy and tumor tissues in the presence of focal laser ablation (FLA). We propose new analytical solutions for the coupled partial differential equations (PDE) system,…
The surface tension, the adsorption, and the depletion thickness of polymers close to a single nonadsorbing colloidal sphere are computed by means of Monte Carlo simulations. We consider polymers under good-solvent conditions and in the…
We propose a flat nonlinear placement algorithm FFTPL using fast Fourier transform for density equalization. The placement instance is modeled as an electrostatic system with the analogy of density cost to the potential energy. A…
A theoretical study of laser and plasma based electron acceleration is presented. An effective model has been used, in which the presence of an underdense plasma has been taken account via its index of refraction $n_{m}$. In the confines of…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
In this study we explore the optimization of laser pulse duration to obtain the shortest possible pulse. We do this by employing a feedback loop between a pulse shaper and pulse duration measurements. We apply to this problem several…
In this paper we find an analytical solution of the equilibrium ion distribution for a toroidal model of a ionic channel, using the Perfect Screening Theorem (PST). The ions are charged hard spheres, and are treated using a variational Mean…
Atom probe tomography (APT) is routinely used for analyzing property-enhancing particles in the nanometer-size range and below, and plays a prominent role in the analysis of solute clusters. However, the question of how well these small…
We perform a calculation of the linewidth of a micromaser, using the master equation and the quantum regression approach. A `dephasing' contribution is identified from pumping processes that conserve the photon number and do not appear in…
First-principles particle-in-cell (PIC) simulation is a powerful tool for understanding plasma behavior, but this power often comes at great computational expense. Artificially reducing the ion/electron mass ratio is a time-honored practice…