Related papers: DLPNO-MP2 for Periodic Systems using Megacell Embe…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
This work introduces the Wavelet-Laplace Neural Operator (WLNO), a novel neural operator that fuses Haar wavelet multi-scale spatial decomposition with the Laplace-domain pole-residue formulation of the Laplace Neural Operator (LNO). While…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
We study two-dimensional periodic metamaterials in which idealised cylindrical inclusions are modelled by boundary conditions. In the scalar time-harmonic setting, the background field satisfies the Helmholtz equation, and high-contrast…
The first results on the complete next-to-next-to-leading order (NNLO) Quantum Chromodynamic (QCD) corrections to the production of di-leptons at hadron colliders in large extra dimension models with spin-2 particles are reported in this…
The main contribution of this work is to construct higher than second order accurate total variation diminishing (TVD) schemes which can preserve high accuracy at non-sonic extrema with out induced local oscillations. It is done in the…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
In this work, we present the Domain of Dependence (DoD) stabilization for systems of hyperbolic conservation laws in one space dimension. The base scheme uses a method of lines approach consisting of a discontinuous Galerkin scheme in space…
In this paper, we develop a physics-informed deep operator learning framework for solving multi-term time-fractional mixed diffusion-wave equations (TFMDWEs). We begin by deriving an $L_2$ approximation, which achieves first-order accuracy…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
We consider the dynamics of a periodic chain of N coupled overdamped particles under the influence of noise, in the limit of large N. Each particle is subjected to a bistable local potential, to a linear coupling with its nearest…
One way of improving the behavior of finite element schemes for classical, time-dependent Maxwell's equations, is to render them from their hyperbolic character to elliptic form. This paper is devoted to the study of the stabilized linear…
In this paper we prove the existence of a periodic smooth finite-dimensional center manifold near a nonhyperbolic cycle in classical delay differential equations by using the Lyapunov-Perron method. The results are based on the rigorous…
This paper investigates subcycling of particle orbits in variational, geometric particle-in-cell methods addressing the Vlasov--Maxwell system in magnetized plasmas. The purpose of subcycling is to allow different time steps for different…
The paper describes an explicit multi-dimensional numerical scheme for Special Relativistic Two-Fluid Magnetohydrodynamics of electron-positron plasma and a suit of test problems. The scheme utilizes Cartesian grid and the third order WENO…
Solving high-dimensional partial differential equations (PDEs) efficiently requires handling multi-scale features across varying resolutions. To address this challenge, we present the Multiwavelet-based Multigrid Neural Operator (M2NO), a…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
Classical (maximal) superintegrable systems in $n$ dimensions are Hamiltonian systems with $2n-1$ independent constants of the motion, globally defined, the maximum number possible. They are very special because they can be solved…