Related papers: Linear-scaling generation of potential energy surf…

The theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit broken ergodicity. Monte Carlo methods are widely used to deal…

The YN results are presented from a new version of the Extended-soft-core (ESC) potential model for Baryon-baryon (BB) scattering. The potentials consist of local- and non-local-potentials due to (i) One-boson-exchange (OBE), (ii) Pomeron…

Numerical treatment of two dimensional strongly-correlated systems is both extremely challenging and of fundamental importance. Infinite projected entangled-pair states (PEPS), a class of tensor networks, have demonstrated cutting-edge…

We consider a nonlinear Fourier transform (NFT)-based transmission scheme, where data is embedded into the imaginary part of the nonlinear discrete spectrum. Inspired by probabilistic amplitude shaping, we propose a probabilistic eigenvalue…

We present GPU implementations of two fast force calculation methods, based on series expansions of the Poisson equation. One is the Self-Consistent Field (SCF) method, which is a Fourier-like expansion of the density field in some basis…

Stellarator boundary optimization faces a fundamental numerical challenge: the extreme disparity between low- and high-mode amplitudes creates an optimization landscape in which direct full-spectrum approaches typically converge to poor…

The design and optimization of Reconfigurable Intelligent Surfaces (RISs) are key challenges for future wireless communication systems. RISs are devices that can manipulate electromagnetic (EM) waves in a programmable way, thus enhancing…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…

We introduce an iterative method to solve problems in small-strain non-linear elasticity, termed ``Phase-Space Iterations'' (PSIs). The method is inspired by recent work in data-driven computational mechanics, which reformulated the classic…

A momentum space representation is derived for the Nijmegen Extended-Soft-Core (ESC) interactions. The partial wave projection of this representation is carried through, in principle for Two-Meson-Exchange (TME) in general. Explicit results…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the…

A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the…

A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…

Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…

We introduce the N-body simulation technique to follow structure formation in linear and nonlinear regimes for the extended quintessence models (scalar-tensor theories in which the scalar field has a self-interaction potential and behaves…

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…

Free-electron lasers (FELs) provide a revolutionary tool for capturing the structure and dynamics of matter in real time at the atomic scale. The size and cost of FELs can be substantially reduced by using laser wakefield acceleration…

From a mathematical perspective, the extraordinary properties of metamaterials are often reflected in the coefficients of the governing partial differential equations (PDEs). These coefficients may fall outside the assumptions of classical…