Related papers: Force calculation and atomic-structure optimizatio…
Full-waveform inversion (FWI) is an effective method for imaging subsurface properties using sparsely recorded data. It involves solving a wave propagation problem to estimate model parameters that accurately reproduce the data. Recent…
The augmented Lagrangian (AL) method provides a flexible and efficient framework for solving extended-space full-waveform inversion (FWI), a constrained nonlinear optimization problem whereby we seek model parameters and wavefields that…
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
The kinematics of a gliding flat-plate with spanwise oscillation has been optimized to enhance the power efficiency by using Bayesian optimization method, in which the portfolio allocation framework consists of a Gaussian process…
The weak measurement proposed by Aharonov and his colleagues extracts information of a physical quantity of the system by the post selection as the shifts of the argument of the probe wavefunction. The shift is called the weak value and is…
In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…
The approximate numerical method for a calculation of a quantum wave impedance in a case of a potential energy with a complicated spatial structure is considered. It was proved that the approximation of a real potential by a piesewise…
Wavelets are a new and powerful mathematical tool, whose most celebrated applications are data compression and de-noising. In Paper I (Romeo, Horellou & Bergh 2003, astro-ph/0302343), we have shown that wavelets can be used for removing…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We present Fourier-space based methods to calculate the electronic structure of wurtzite quantum dot systems with continuous alloy profiles. We incorporate spatially varying elastic and dielectric constants in strain and piezoelectric…
In this paper we propose a multiscale method for the acoustic wave equation in highly oscillatory media. We use a higher-order extension of the localized orthogonal decomposition method combined with a higher-order time stepping scheme and…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
Quantum technology provides a ground-breaking methodology to tackle challenging computational issues in power systems, especially for Distributed Energy Resources (DERs) dominant cyber-physical systems that have been widely developed to…
The formalism of Wiener filtering is developed here for the purpose of reconstructing the large scale structure of the universe from noisy, sparse and incomplete data. The method is based on a linear minimum variance solution, given data…
The accurate computation of forces and other energy derivatives has been a long-standing challenge for quantum Monte Carlo methods. A number of technical obstacles contribute to this challenge. We discuss how these obstacles can be removed…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Bilinear estimates for the wave equation in Minkowski space are normally proven using the Fourier transform and Plancherel's theorem. However, such methods are difficult to carry over to non-flat situations (such as wave equations with…
This paper proposes an integrated design optimization framework for the gain schedules and bending filter for the longitudinal control of a rocket during its ascent flight. Dynamic models representing the pitch/yaw motion of a rocket…