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In this paper we extend previous results on convergent perturbative solutions of the Schroedinger equation of a class of periodically time-dependent two-level systems. The situation treated here is particularly suited for the investigation…
Locally Purified Density Operators (LPDOs) are state-of-the-art tensor network ansatze candidates that efficiently represent mixed quantum states at scale. However, given their non-uniqueness, their representational complexity is generally…
It is shown on the basis of the multiplicative renormalization-group method of two-loop order that the low-energy effective Hamiltonian of a strongly coupled local electron-phonon system is mapped to the two-channel Kondo model. A phonon is…
A novel approach for selecting appropriate reconstructions is implemented to the hyperbolic conservation laws in the high-order local polynomial-based framework, e.g., the discontinuous Galerkin (DG) and flux reconstruction (FR) schemes.…
We present a characterization and analysis methodology suitable for volume production for characterizing and optimizing x-cut thin-film periodically poled lithium niobate (PPLN) devices using two-photon (2P) microscopy with quantitative…
This paper constructs perfectly matched layers (PML) for a system of 2D Coupled Nonlinear Schr\"odinger equations with mixed derivatives which arises in the modeling of gap solitons in nonlinear periodic structures with a non-separable…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
Dipolar couplings are an important source of structure as they provide site specific dipolar splittings for aligned samples and hence are extensively used for the study of membrane proteins in lipid bilayers, liquid crystals and single…
In this paper, we present a new framework for addressing the nonlinear Landau collision operator in terms of particle-in-cell methods. We employ the underlying metriplectic structure of the collision operator and, using a macro particle…
We present a novel data-driven approach for enhancing gradient reconstruction in unstructured finite volume methods for hyperbolic conservation laws, specifically for the 2D Euler equations. Our approach extends previous structured-grid…
The purpose of this work is to propose a novel a posteriori finite volume subcell limiter technique for the Discontinuous Galerkin finite element method for nonlinear systems of hyperbolic conservation laws in multiple space dimensions that…
For revDSD double hybrids, the G\"orling-Levy second-order perturbation theory component is an Achilles' Heel when applied to systems with significant near-degeneracy ("static") correlation. We have explored its replacement by the direct…
We investigate quasi-Monte Carlo rules for the numerical integration of multivariate periodic functions from Besov spaces $S^r_{p,q}B(\mathbb{T}^d)$ with dominating mixed smoothness $1/p<r<2$. We show that order 2 digital nets achieve the…
We present a higher-order extension of the dual cell method for the time-domain Maxwell equations in three spatial dimensions. The approach builds upon a variational reinterpretation of the Finite Integration Technique on dual meshes and…
On the basis of input-output time-domain data collected from a complex simulator, this paper proposes a constructive methodology to infer a reduced-order linear, bilinear or quadratic time invariant dynamical model reproducing the…
We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…
We present a spectrally-accurate scheme to turn a boundary integral formulation for an elliptic PDE on a single unit cell geometry into one for the fully periodic problem. Applications include computing the effective permeability of…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
A new domain decomposition method is introduced for the heterogeneous 2-D and 3-D Helmholtz equations. Transmission conditions based on the perfectly matched layer (PML) are derived that avoid artificial reflections and match incoming and…