Related papers: Improving the Efficiency of FP-LAPW Calculations

Approximate linear programming (ALP) is an efficient approach to solving large factored Markov decision processes (MDPs). The main idea of the method is to approximate the optimal value function by a set of basis functions and optimize…

The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…

The Kalman filter and its extensions are used in a vast number of aerospace and navigation applications for nonlinear state estimation of time series. In the literature, different approaches have been proposed to exploit the structure of…

Plasma wakefield accelerators (PWA), such as AWAKE, require homogenous high-density plasmas. The Madison AWAKE Prototype (MAP) has been built to create a uniform argon plasma in the $10^{20}\,\mathrm{m^{-3}}$ density range using helicon…

We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…

The Ultra Weak Variational Formulation (UWVF) is a special Trefftz discontinuous Galerkin method, here applied to the time-harmonic Maxwell's equations. The method uses superpositions of plane waves to represent solutions element-wise on a…

Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…

We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…

The Frank Wolfe algorithm (FW) is a popular projection-free alternative for solving large-scale constrained optimization problems. However, the FW algorithm suffers from a sublinear convergence rate when minimizing a smooth convex function…

We explore a novel simulation route for Plasma Wakefield Acceleration (PWFA) by using the computational method known as the Lattice Boltzmann Method (LBM). LBM is based on a discretization of the continuum kinetic theory while assuring the…

During the course of the last decade, traveling wave accelerating structures for a future Linear Collider have been the object of intense R&D efforts. An important problem is the efficient computation of the long range wakefield with the…

Numerical modeling of electromagnetic waves is an important tool for understanding the interaction of light and matter, and lies at the core of computational electromagnetics. Traditional approaches to injecting and evolving electromagnetic…

We propose a fast and scalable Polyatomic Frank-Wolfe (P-FW) algorithm for the resolution of high-dimensional LASSO regression problems. The latter improves upon traditional Frank-Wolfe methods by considering generalized greedy steps with…

The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the…

Particle-in-cell simulations are among the most essential tools for the modeling and optimization of laser-plasma accelerators, since they reproduce the physics from first principles. However, the high computational cost associated with…

Constructing first-principles models is usually a challenging and time-consuming task due to the complexity of the real-life processes. On the other hand, data-driven modeling, and in particular neural network models often suffer from…

We achieve a quantum speed-up of fully polynomial randomized approximation schemes (FPRAS) for estimating partition functions that combine simulated annealing with the Monte-Carlo Markov Chain method and use non-adaptive cooling schedules.…

Wavefront shaping can tailor multipath interference to control multiple scattering of waves in complex optical systems. However, full-wave simulations that capture multiple scattering are computationally demanding given the large system…

The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…

In this article, we design fast algorithms for the computation of approximant bases in shifted Popov normal form. We first recall the algorithm known as PM-Basis, which will be our second fundamental engine after polynomial matrix…