Related papers: Solvers for Large-Scale Electronic Structure Theor…

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…

The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials science. Solving the eigenvalue problem can easily amount…

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems…

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…

We present a high-performance solver for dense skew-symmetric matrix eigenvalue problems. Our work is motivated by applications in computational quantum physics, where one solution approach to solve the so-called Bethe-Salpeter equation…

Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation…

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…

We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…

Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…

To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure…

A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…

The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…

A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…

The adoption of hybrid GPU-CPU nodes in traditional supercomputing platforms opens acceleration opportunities for electronic structure calculations in materials science and chemistry applications, where medium sized Hermitian generalized…

We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and…

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the…

Physics-informed machine learning holds great promise for solving differential equations, yet existing methods struggle with highly oscillatory, multiscale, or singularly perturbed PDEs due to spectral bias, costly backpropagation, and…

Epistemic logic programs (ELPs) are a popular generalization of standard Answer Set Programming (ASP) providing means for reasoning over answer sets within the language. This richer formalism comes at the price of higher computational…

We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…