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We derive an {\em ab initio} $\pi$-band tight-binding model for $AB$ stacked bilayer graphene based on maximally localized Wannier wave functions (MLWFs) centered on the carbon sites, finding that both intralayer and interlayer hopping is…
The particle-flow (PF) algorithm constructs a global description of each particle collision by producing a comprehensive list of final-state particles, and is central to event reconstruction in the CMS experiment at the CERN LHC. The…
We present calculations of the energy, pair correlation function (PCF), static structure factor (SSF), and momentum density (MD) for the one-dimensional electron gas using the quantum Monte Carlo method. We are able to resolve peaks in the…
Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a continuum-based solver, i.e. a computational fluid dynamics (CFD)…
We investigate the global continuity on $L^p$ spaces with $p\in [1,\infty]$ of Fourier integral operators with smooth and rough amplitudes and/or phase functions subject to certain non-degeneracy conditions. We initiate the investigation of…
The regularity of refinable functions has been investigated deeply in the past 25 years using Fourier analysis, wavelet analysis, restricted and joint spectral radii techniques. However the shift-invariance of the underlying regular setting…
This paper presents a novel Stabilizer-Free weak Galerkin (WG) finite element method for solving the Brinkman equations without the need for conventional stabilization techniques. The Brinkman model, which mathematically blends features of…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
A specialized mesh-free radial basis function-based finite difference (RBF-FD) discretization is used to solve the large eigenvalue problems arising in hydrodynamic stability analyses of flows in complex domains. Polyharmonic spline…
Strong repelling interactions between a few fermions or bosons confined in two-dimensional circular traps lead to particle localization and formation of quantum Wigner molecules (QWMs) possessing definite point-group space symmetries. These…
We propose two localized Radial Basis Function (RBF) methods, the Radial Basis Function Partition of Unity method (RBF-PUM) and the Radial Basis Function generated Finite Differences method (RBF-FD), for solving financial derivative pricing…
We establish the theoretical foundation for a variant of the method of fundamental solutions (MFS), where the source points $\{q_j\}_{j=1}^\infty$ accumulate towards the domain in a Whitney fashion, meaning that their separation is…
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…
The Brenner-Navier-Stokes-Fourier (BNSF) system, introduced by Howard Brenner, was developed to address some deficiencies in the classical Navier-Stokes-Fourier system, based on the concept of volume velocity. We consider the…
We study a set of many-body wave-functions of Fermions that are naturally written using momentum space basis and allow for quantum superposition of Fermion occupancy, $\{n_{\bf k}\}$. This {enables} us to capture the fluctuations of the…
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…
Making predictions robust is an important challenge. A separate challenge in federated learning (FL) is to reduce the number of communication rounds, particularly since doing so reduces performance in heterogeneous data settings. To tackle…
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…
We introduce global wave-front sets $\operatorname{WF}_{{\mathcal B}} (f)$, $f\in {\mathscr S}^\prime(\textbf{R}^d)$, with respect to suitable Banach or Fr\'echet spaces ${\mathcal B}$. An important special case is given by the modulation…
Characterization of phases of soft matter systems is a challenge faced in many physicochemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid…