Related papers: Molecular spectra calculations using an optimized …
Gaussian process is a theoretically appealing model for nonparametric analysis, but its computational cumbersomeness hinders its use in large scale and the existing reduced-rank solutions are usually heuristic. In this work, we propose a…
Pseudospectral methods represent an efficient approach for solving optimal control problems. While Legendre-Gauss-Lobatto (LGL) collocation points have traditionally been considered inferior to Legendre-Gauss (LG) and Legendre-Gauss-Radau…
Spectral methods are now common in the solution of ordinary differential eigenvalue problems in a wide variety of fields, such as in the computation of black hole quasinormal modes. Most of these spectral codes are based on standard…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
In this paper, we propose a sparse spectral-Galerkin approximation scheme for solving the second-order partial differential equations on an arbitrary tetrahedron. Generalized Koornwinder polynomials are introduced on the reference…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
Key properties of physical systems can be described by the eigenvalues of matrices that represent the system. Computational algorithms that determine the eigenvalues of these matrices exist, but they generally suffer from a loss of…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
Stochastic spectral methods have achieved great success in the uncertainty quantification of many engineering problems, including electronic and photonic integrated circuits influenced by fabrication process variations. Existing techniques…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
We give an algebraic derivation of the eigenvalues of energy of a quantum harmonic oscillator on the surface of constant curvature, i.e. on the sphere or on the hyperbolic plane. We use the method proposed by Daskaloyannis for fixing the…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We develop an algebraic approach for finding the eigenfunctions of a large class of few and many-body Hamiltonians, in one and higher dimensions, having linear spectra. The method presented enables one to exactly map these interacting…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
We propose an extension of the numerical approach for integrable Richardson-Gaudin models based on a new set of eigenvalue-based variables. Starting solely from the Gaudin algebra, the approach is generalized towards the full class of XXZ…
We propose a communication- and computation-efficient distributed optimization algorithm using second-order information for solving empirical risk minimization (ERM) problems with a nonsmooth regularization term. Our algorithm is applicable…
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were obtained by…