相关论文: Fast and spectrally accurate construction of adapt…

Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…

One of the main computational drawbacks in the application of 3-D iterative inversion techniques is the requirement of solving the field quantities for the updated contrast in every iteration. In this paper, the 3-D electromagnetic inverse…

We present a novel numerical solver for the systems of coupled non-linear elliptical differential equations. The solver partitions the computational domain into a set of rectangular pseudo-spectral collocation subdomains and is especially…

A powerful approach to solve the Coulombic quantum three-body problem is proposed. The approach is exponentially convergent and more efficient than the Hyperspherical Coordinate(HC) method and the Correlation Function Hyperspherical…

The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…

We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…

An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…

Here we present exact, stationary, parametric solutions to the Schr\"odinger--Poisson system. We confront two images: on one hand, we draw on the homotopy analysis method which leads us to a nonlinear integral scheme. Indeed, this approach…

A fast algorithm (linear in the degrees of freedom) for the solution of linear variable-coefficient rational-order fractional integral and differential equations is described. The approach is related to the ultraspherical method for…

Recently, sparsity-based algorithms are proposed for super-resolution spectrum estimation. However, to achieve adequately high resolution in real-world signal analysis, the dictionary atoms have to be close to each other in frequency,…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

Quantum computing is a promising approach to harnessing strong correlation in molecular systems; however, current devices only allow for hybrid quantum-classical algorithms with a shallow circuit depth, such as the variational quantum…

Quantum chemistry calculations on a quantum computer frequently suffer from symmetry breaking: the situation when a state of assumed spin and number of electrons is contaminated with contributions of undesired symmetry. The situation may…

Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based…

We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effective approach for solving the electronic Schr\"odinger equation…

Robust matching of side-scan sonar imagery remains a fundamental challenge in seafloor mapping due to view-dependent backscatter, shadows, and geometric distortion. This paper proposes a novel matching framework that combines physical…

This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…

We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…

Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…