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A multiscale numerical method is proposed for the solution of semi-linear elliptic stochastic partial differential equations with localized uncertainties and non-linearities, the uncertainties being modeled by a set of random parameters. It…
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In particular, we have extended our implementations of the PNO++…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
In this paper, we revisit an auxiliary space preconditioning method proposed by Xu [Computing 56, 1996], in which low-order finite element spaces are employed as auxiliary spaces for solving linear algebraic systems arising from high-order…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
We introduce a nonlinear Schroedinger equation (NLSE) which combines the pseudo-stimulated-Raman-scattering (pseudo-SRS) term, i.e., a non-conservative cubic one with the first spatial derivative, and an external potential, which helps to…
Static soliton bound states in nonlinear systems are investigated analytically and numerically in the framework of the parametrically driven, damped nonlinear Schr\"odinger equation. We find that the ordinary differential equations, which…
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of…
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…
An analytic description of laser-assisted electron-atom scattering (LAES) in an elliptically polarized field is presented using time-dependent effective range (TDER) theory to treat both electron-laser and electron-atom interactions…
We describe a nonlinear kagome lattice with nonlinear dynamics described by Klein-Gordon interactions with a scalar unknown at each node, such as might occur in a nonlinear electrical lattice. We show that the dispersion relation has three…
In this paper we discuss numerical methods and algorithms for the solution of NLTE stellar atmosphere problems involving expanding atmospheres, e.g., found in novae, supernovae and stellar winds. We show how a scheme of nested iterations…
In this work, we develop and analyze a Hybrid High-Order (HHO) method for steady non-linear Leray-Lions problems. The proposed method has several assets, including the support for arbitrary approximation orders and general polytopal meshes.…
This work proposes a computational multiscale method for the mixed formulation of a second-order linear elliptic equation subject to a homogeneous Neumann boundary condition, based on a stable localized orthogonal decomposition (LOD) in…
A novel linear-algebraic algorithm, multiple Arnoldi method, was developed in an interdisciplinary study between physics and applied mathematics and realized one-hundred-million-atom (100-nm-scale) electronic state calculations on the K…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…