Related papers: Linear-scaling generation of potential energy surf…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic potentials. ERBS automatically identifies…
Design-space dimensionality reduction is essential to mitigate the cost of high-fidelity simulation-based optimization, especially when dealing with high-dimensional geometric parameterizations. Traditional linear techniques, such as…
Defect centers in GaN emerge as bright sources of single-photons which recently have been demonstrated to optically interface a localized spin. However, the structure and composition of these defects as well as their efficient excitation…
We have extended the Falkon lightweight task execution framework to make loosely coupled programming on petascale systems a practical and useful programming model. This work studies and measures the performance factors involved in applying…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
Physical-Layer Network Coding (PNC) is an effective technique to improve the throughput and latency in wireless networks. However, there are two major challenges for PNC, especially when using higher order modulations: 1) phase…
In this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accurately solve the ground and excited state energies of each…
Nonlinear partial differential equations (PDEs) are used to model dynamical processes in a large number of scientific fields, ranging from finance to biology. In many applications standard local models are not sufficient to accurately…
In this paper, we apply the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) to first solving a nonlinear poroelasticity problem. The arising system consists of a nonlinear pressure equation and a…
The optical properties of metallic nanoparticles are dominated by localized surface plasmons (LSPs). Their properties only depend on the constituting material, the size and shape of the nano-object as well as its surrounding medium. In…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
Together with one of its variants, the recently proposed phase-merging enhanced harmonic generation (PEHG) free-electron lasers (FELs) have been systematically studied in this paper. Different form the standard-HGHG, a transverse gradient…
Advances in hyperspectral imaging modes including electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM) bring forth the challenges of exploratory and subsequently physics-based analysis of…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive density matrix expansions, e.g. [Phys. Rev. B. 66 (2002), p.…
A framework for performing dynamic mesh adaptation with the discontinuous Galerkin method (DGM) is presented. Adaptations include modifications of the local mesh step size (h-adaptation) and the local degree of the approximating polynomials…
The formation of a double-horn current profile is a challenging issue in the achievement of electron bunch with high peak current, especially for high-repetition-rate X-ray free-electron lasers (XFELs) where more nonlinear and intricate…
Giant field enhancement and field singularities are a natural consequence of the commonly employed local-response framework. We show that a more general nonlocal treatment of the plasmonic response leads to new and possibly fundamental…
Permutationally invariant polynomial (PIP) regression has been used to obtain machine-learned (ML) potential energy surfaces, including analytical gradients, for many molecules and chemical reactions. Recently, the approach has been…