相关论文: Globally Constructed Adaptive Local Basis Set for …

We develop a discontinuous Galerkin (DG) framework for automatically constructing adaptive basis sets for electronic structure calculations. By allowing basis functions to be discontinuous across element interfaces, our approach supports…

The problem of construction of projection operators on eigen-subspaces of symmetry operators is considered. This problem arises in many approximate methods for solving time-independent and time-dependent quantum problems, and its solution…

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 present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…

This paper proposes a strong second-order two-step explicit/implicit technique with spectral orthogonal basis Galerkin finite element method for solving a two-dimensional Gray-Scott model subject to appropriate initial and boundary…

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…

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…

In this paper, we build on the work of [T. Hughes, G. Sangalli, VARIATIONAL MULTISCALE ANALYSIS: THE FINE-SCALE GREENS' FUNCTION, PROJECTION, OPTIMIZATION, LOCALIZATION, AND STABILIZED METHODS, SIAM Journal of Numerical Analysis, 45(2),…

We propose a new method, the continuous Galerkin method with globally and locally supported basis functions (CG-GL), to address the parametric robustness issues of reduced-order models (ROMs) by incorporating solution-based adaptivity with…

This paper describes an adaptive method in continuous time for the estimation of external fields by a team of $N$ agents. The agents $i$ each explore subdomains $\Omega^i$ of a bounded subset of interest $\Omega\subset X := \mathbb{R}^d$.…

Many PDEs involving fractional Laplacian are naturally set in unbounded domains with underlying solutions decay very slowly, subject to certain power laws. Their numerical solutions are under-explored. This paper aims at developing accurate…

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…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

Partial differential equations are frequently solved using a global basis, such as the Fourier series, due to excellent convergence. However, convergence becomes impaired when discontinuities are present due to the Gibbs phenomenon,…

The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. However, standard basis-set…

Discontinuous Galerkin (DG) methods have a long history in computational physics and engineering to approximate solutions of partial differential equations due to their high-order accuracy and geometric flexibility. However, DG is not…

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…

Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…

We propose a multiscale spectral generalized finite element method (MS-GFEM) for discontinuous Galerkin (DG) discretizations. The method builds local approximations on overlapping subdomains as the sum of a local source solution and a…

This paper aims to devise an adaptive neural network basis method for numerically solving a second-order semilinear partial differential equation (PDE) with low-regular solutions in two/three dimensions. The method is obtained by combining…