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The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
We construct recursively an infinite number of Poisson structures for the supersymmetric integrable hierarchy governing the Pohlmeyer reduction of superstring sigma models on the target spaces AdS_{n}\times S^n, n=2,3,5. These Poisson…
We present a new class of well conditioned integral equations for the solution of two and three dimensional scattering problems by homogeneous penetrable scatterers. Our novel boundary integral equations result from suitable representations…
A kinetic ion induced electron emission (IIEE) model for general applications is developed to obtain the emitted electron energy spectrum for a distribution of ion impacts on a metallic surface. We assume an ionization cascade mechanism and…
Masked image modeling (MIM) is a highly popular and effective self-supervised learning method for image understanding. Existing MIM-based methods mostly focus on spatial feature modeling, neglecting spectral feature modeling. Meanwhile,…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
Boundary integral equation methods for analyzing electromagnetic scattering phenomena typically suffer from several of the following problems: (i) ill-conditioning when the frequency is low; (ii) ill-conditioning when the discretization…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
Programmable, intelligent surfaces can manipulate electromagnetic waves impinging upon them, producing arbitrarily shaped reflection, refraction and diffraction, to the benefit of wireless users. Moreover, in their recent form of…
This paper presents a case study of application of the preconditioned method of conjugate gradients (CG) on a problem with operator resembling the structure of sum of Kronecker products. In particular, we are solving the Poisson's equation…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We present a robust and scalable solver for direct-forcing immersed boundary simulations, based on a preconditioned SIMPLE algorithm. The method applies block elimination to the pressure-force coupled system, and utilizes the discrete…
Multi-particle sources constitute an interesting new paradigm following the recent development of on-demand single-electron sources. Versatile devices can be designed using several single-electron sources, possibly of different types,…
In this paper, we present an efficient spectral-element method (SEM) for solving general two-dimensional Helmholtz equations in anisotropic media, with particular applications in accurate simulation of polygonal invisibility cloaks,…
This study introduces an open-source computational framework for the generation and permeability evaluation of synthetic porous media. The proposed methodology integrates crystallographic and meshing tools to construct controlled…
Sparse random projection (RP) is a popular tool for dimensionality reduction that shows promising performance with low computational complexity. However, in the existing sparse RP matrices, the positions of non-zero entries are usually…
We describe a general-purpose computational toolkit for simulating open quantum systems, which provides numerically exact solutions for composites of zero-dimensional quantum systems that may be strongly coupled to multiple, quite general…