相关论文: A Multi-Center Quadrature Scheme for the Molecular…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
A quantum edge detector for image segmentation in optical environments is presented in this work. A Boolean version of the same detector is presented too. The quantum version of the new edge detector works with computational basis states,…
Block Floating Point (BFP) arithmetic is currently seeing a resurgence in interest because it requires less power, less chip area, and is less complicated to implement in hardware than standard floating point arithmetic. This paper explores…
Xiao and Qin [Computer Physics Comm., 265:107981, 2021] recently proposed a remarkably simple modification of the Boris algorithm to compute the guiding centre of the highly oscillatory motion of a charged particle with step sizes that are…
Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the…
An error-corrected quantum processor will require millions of qubits, accentuating the advantage of nanoscale devices with small footprints, such as silicon quantum dots. However, as for every device with nanoscale dimensions, disorder at…
The test particle Monte-Carlo models for neutral particles are often used in the tokamak edge modelling codes. The drawback of this approach is that the self-consistent solution suffers from random error introduced by the statistical…
Edge-centric distributed computations have appeared as a recent technique to improve the shortcomings of think-like-a-vertex algorithms on large scale-free networks. In order to increase parallelism on this model, edge partitioning -…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances that are observed in the X-ray spectra of supernova remnants, galaxy clusters and accreting black holes and neutron…
In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
In this paper, we develop an efficient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration. Firstly, we briefly review the principles of…
In this paper, we propose an efficient parallelization strategy for boundary element method (BEM) solvers that perform the electromagnetic analysis of structures with lossy conductors. The proposed solver is accelerated with the adaptive…
The Generalized Method of Moments (GMM) is a partition of unity based technique for solving electromagnetic and acoustic boundary integral equations. Past work on the GMM for electromagnetics was confined to geometries modeled by piecewise…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…