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Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…
It is generally assumed that ionization in slow collisions of light atomic particles, whose constituents (electrons and nuclei) move with velocities orders of magnitude smaller than the speed of light, is driven solely by the Coulomb force.…
The one-electron Li-containing Coulomb systems of atomic type $(li, e)$ and molecular type $(li, li, e)$, $(li, \alpha, e)$ and $(li, p, e)$ are studied in the presence of a strong magnetic field $B \leq 10^{7}$ a.u. in the non-relativistic…
Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space…
The paper describes the coupling of the MercuryDPM discrete element method (DEM) code and the implementation of the kernel-independent fast multipole method (KIFMM). The combined simulation framework allows addressing the large class of…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…
We employ Statistical Field Theory techniques for coarse-graining the steady-state properties of Active Ornstein-Uhlenbeck particles. The computation is carried on in the framework of the Unified Colored Noise approximation that allows an…
Molecular dynamics simulations, with full Coulomb interaction and self-consistent field emission, are used to examine mutual space-charge interactions between beams originating from several emitter areas, in a planar infinite diode. The…
The equilibrium phase behavior of microphase-forming systems is notoriously difficult to obtain because of the extended metastability of their modulated phases. In this paper we present a systematic simulation methodology for studying…
In a previous publication we demonstrated that the stable and unstable equilibrium states of prismatic Coulomb actuated Euler-Bernoulli micro-beams, clamped at both ends, can successfully be simulated combining finite element analysis (FEM)…
The elastic collision between two ortho-positronium (e.g. S=1) atoms is studied using an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb…
In this paper, we propose a Model-Based Reinforcement Learning (MBRL) algorithm for Partially Measurable Systems (PMS), i.e., systems where the state can not be directly measured, but must be estimated through proper state observers. The…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
The coefficients of different mass formulae derived from the liquid drop model and including or not the curvature energy, the diffuseness correction to the Coulomb energy, the charge exchange correction term, different forms of the Wigner…