Related papers: Harmonic surface mapping algorithm for electrostat…
In this paper we study a general theoretical framework which allows to approximate the real space Ewald sum by means of effective force shifted screened potentials, together with a self term. Using this strategy it is possible to generalize…
This article describes a method devised for efficient evaluation of arbitrary static magnetic and electric fields in a source free region needed for long time tracking of charged particles. Field values given on the boundary of the region…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
Magnetic field inhomogeneity estimation is important in some types of magnetic resonance imaging (MRI), including field-corrected reconstruction for fast MRI with long readout times, and chemical shift based water-fat imaging. Regularized…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the…
Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular…
We explore the roles of electronic band structure and Coulomb interactions in solid-state HHG by studying the optical response of linear atomic chains and carbon nanotubes to intense ultrashort pulses. Specifically, we simulate electron…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
The simulation of three dimensional magnetostatic problems plays an important role, for example when simulating synchronous electric machines. Building on prior work that developed a domain decomposition algorithm using isogeometric…
We describe a generalized algorithm for evaluating the steady-state solution of the density matrix equation of motion, for the pump-probe scheme, when two fields oscillating at different frequencies couple the same set of atomic transitions…
In recent years, consumer-level depth cameras have been adopted for various applications. However, they often produce depth maps at only a moderately high frame rate (approximately 30 frames per second), preventing them from being used for…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…