ELSI: a unified software interface for Kohn-Sham electronic structure solvers

DOI10.1016/j.cpc.2017.09.007arXiv1705.11191WikidataQ57494981 ScholiaQ57494981MaRDI QIDQ6155743

No author found.

Publication date: 7 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1705.11191

zbMATH Keywords

parallel computingdensity-functional theoryKohn-Sham eigenvalue problem

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Numerical analysis (65-XX)

Related Items (9)

ELSI -- an open infrastructure for electronic structure solvers ⋮ GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions ⋮ Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory ⋮ A distributed block Chebyshev-Davidson algorithm for parallel spectral clustering ⋮ GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and Hermitian eigenproblems ⋮ EigenKernel ⋮ Numerical methods for Kohn–Sham density functional theory ⋮ Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects ⋮ Triangularized orthogonalization-free method for solving extreme eigenvalue problems

Cites Work

• Unnamed Item
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Ab initio molecular simulations with numeric atom-centered orbitals
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
• A Divide and Conquer method for the symmetric tridiagonal eigenproblem
• MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
• SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix
• Parallel Symbolic Factorization for Sparse LU with Static Pivoting
• ScaLAPACK Users' Guide
• Algorithm 807
• SuperLU_DIST
• Electronic Structure
• Preconditioning Orbital Minimization Method for Planewave Discretization
• Finite-element methods in electronic-structure theory

This page was built for publication: ELSI: a unified software interface for Kohn-Sham electronic structure solvers