Related papers: Using rectangular collocation with finite differen…
In this paper we derive and analyse new exponential collocation methods to efficiently solve the cubic Schr\"{o}dinger Cauchy problem on a $d$-dimensional torus. Energy preservation is a key feature of the cubic Schr\"{o}dinger equation. It…
Quantum computers have the potential for an exponential speedup of classical molecular computations. However, existing algorithms have limitations; quantum phase estimation (QPE) algorithms are intractable on current hardware while…
We present a new solver for coupled nonlinear elliptic partial differential equations (PDEs). The solver is based on pseudo-spectral collocation with domain decomposition and can handle one- to three-dimensional problems. It has three…
Based on the Fourier extension, we propose an oversampling collocation method for solving the elliptic partial differential equations with variable coefficients over arbitrary irregular domains. This method only uses the function values on…
Higher-order accurate solution to electromagnetic scattering problems are obtained at reduced computational cost in a {\it p}-variable finite volume time domain method. Spatial operators of lower, including first-order accuracy, are…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
In this paper, we consider a sorting scheme for potentially spurious scattering resonant pairs in one- and two-dimensional electromagnetic problems and in three-dimensional acoustic problems. The novel sorting scheme is based on a…
We describe an efficient method for the approximation of functions using radial basis functions (RBFs), and extend this to a solver for boundary value problems on irregular domains. The method is based on RBFs with centers on a regular grid…
We use the tridiagonal representation approach to solve the radial Schr\"odinger equation for the continuum scattering states of the Kratzer potential. We do the same for a radial power-law potential with inverse-square and inverse-cube…
The polynomial spline collocation method is proposed for solution of Volterra integral equations of the first kind with special piecewise continuous kernels. The Gauss-type quadrature formula is used to approximate integrals during the…
The present article deals with the similarity method to tackle the fractional Schrodinger equation where the derivative is defined in the Riesz sense. Moreover the procedure of reducing a fractional partial differential equation (FPDE) into…
The split-operator pseudo-spectral method based on the fast Fourier transform (SO-FFT) is a fast and accurate method for the numerical solution of the time-dependent Schr\"odinger-like equations (TDSE). As well as other grid-based…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
We introduce a novel kernel learning framework toward efficiently solving nonlinear partial differential equations (PDEs). In contrast to the state-of-the-art kernel solver that embeds differential operators within kernels, posing…
We introduce a simple and stable computational method for ill-posed partial differential equation (PDE) problems. The method is based on Schr\"odingerization, introduced in [S. Jin, N. Liu and Y. Yu, arXiv:2212.13969][S. Jin, N. Liu and Y.…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We solve the non-relativistic Coulomb Shrodinger equation in d = 2+1 via sinc collocation. We get excellent convergence using a generalized sinc basis set in position space. Since convergence in position space could not be obtained with…
The aim of this work is to study the numerical solution of the nonlinear Schrodinger problem using a combination between Witt basis and finite difference approximations. We construct a discrete fundamental solution for the non-stationary…