Related papers: Ab-initio calculation method for charged slab syst…
The in-plane static screening of the field originated by a charge placed in a graphene sheet is investigated. A self-consistent field equation in the real space domain is obtained by using a suitable Thomas-Fermi procedure. Exact and…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We present a novel method to perform numerical integration over curved polyhedra enclosed by high-order parametric surfaces. Such a polyhedron is first decomposed into a set of triangular and/or rectangular pyramids, whose certain faces…
We apply the Charge Simulation Method (CSM) in order to compute the logarithmic capacity of compact sets consisting of (infinitely) many "small" components. This application allows to use just a single charge point for each component. The…
In this paper, we consider the inverse problem of recovering a doubly periodic Lipschitz structure through the measurement of the scattered field above the structure produced by point sources lying above the structure. The medium above the…
We propose ActiveSplat, an autonomous high-fidelity reconstruction system leveraging Gaussian splatting. Taking advantage of efficient and realistic rendering, the system establishes a unified framework for online mapping, viewpoint…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
The goal of this paper is to study the electrostatic field due to an arbitrary charge distribution on a dielectric layer in a dielectric-loaded rectangular waveguide. In order to obtain this electrostatic field, the potential due to a point…
We lay the foundations for a new fast method to reconstruct the electron density in x-ray scanning applications using measurements in the dark field. This approach is applied to a type of machine configuration with fixed energy sensitive…
In this communication we propose the use of the Augmented Space Recursion as an ideal methodology for the study of electronic and magnetic structures of rough surfaces, interfaces and overlayers. The method can take into account roughness,…
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,…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in Soft Matter and Biophysics'', which took place in Les Houches from Oct. 1-13, 2000, we summarize in short aspects of the simulations methods to…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Reflective appearance, especially strong and typically near-field specular reflections, poses a fundamental challenge for accurate surface reconstruction and novel view synthesis. Existing Gaussian splatting methods either fail to model…
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
Fringing field has to be taken into account in the formulation of electrostatic parallel-plate actuators when the gap separating the electrodes is comparable to the geometrical dimensions of the moving plate. Even in this case, the existing…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…