Related papers: Towards the Development of A Three-Dimensional SBP…

This paper presents an efficient parallel direct algorithm with near-optimal complexity for the compact fourth and sixth-order approximation of the three-dimensional Helmholtz equations [1] with the problem coefficient depending on only one…

Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…

The Subset-Sums Ratio problem (SSR) is an optimization problem in which, given a set of integers, the goal is to find two subsets such that the ratio of their sums is as close to 1 as possible. In this paper we develop a new FPTAS for the…

Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…

We present an extension of the summation-by-parts (SBP) framework to tensor-product spectral-element operators in collapsed coordinates. The proposed approach enables the construction of provably stable discretizations of arbitrary order…

Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…

The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…

To extend prevailing scaling limits when solving time-dependent partial differential equations, the parallel full approximation scheme in space and time (PFASST) has been shown to be a promising parallel-in-time integrator. Similar to a…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

We present a parallel version of the well-known Split-Step Fourier method (SSF) for solving the Nonlinear Schr\"odinger equation, a mathematical model describing wave packet propagation in fiber optic lines. The algorithm is implemented…

For the accurate representation and reconstruction of band-limited signals on the sphere, an optimal-dimensionality sampling scheme has been recently proposed which requires the optimal number of samples equal to the number of degrees of…

Combined Transmission and Distribution Systems (CoTDS) simulation for power systems requires development of algorithms and software that are numerically stable and at the same time accurately simulate dynamic events that can occur in…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…

This paper describes a model for nonlinear acoustic wave propagation through absorbing and weakly dispersive media, and its numerical solution by means of finite differences in time domain method (FDTD). The attenuation is based on multiple…

The calculation of the local density of states (LDOS) in lossy materials has long been disputed due to the divergence of the homogeneous Green function with equal space arguments. For arbitrary shaped lossy structures, such as those of…

Sub-band models have achieved promising results due to their ability to model local patterns in the spectrogram. Some studies further improve the performance by fusing sub-band and full-band information. However, the structure for the…

We develop a mathematical theory of symmetry protected trivial (SPT) orders and anomaly-free symmetry enriched topological (SET) orders in all dimensions via two different approaches with an emphasis on the second approach. The first…

The Laplacian appears in several partial differential equations used to model wave propagation. Summation-by-parts--simultaneous approximation term (SBP-SAT) finite difference methods are often used for such equations, as they combine…

We employ the summation-by-parts (SBP) framework to extend the recent domain-of-dependence (DoD) stabilization for cut cells to linear kinetic models in diffusion scaling. Numerical methods for these models are challenged by increased…