Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions

DOI10.1016/J.JCP.2009.08.008zbMath1180.82004DBLPjournals/jcphy/HavuBHS09OpenAlexW2157886206WikidataQ61313925 ScholiaQ61313925MaRDI QIDQ1038068

Paula Havu, Ville Havu, Volker Blum, Matthias Scheffler

Publication date: 17 November 2009

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2009.08.008

zbMATH Keywords

density functional theoryelectronic structure theoryatom-centered basis functionsspatial partitioningnumerical integration grid

Mathematics Subject Classification ID

Atomic physics (81V45)

Related Items (7)

CONUNDrum: a program for orbital-free density functional theory calculations ⋮ The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package ⋮ 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 ⋮ ELSI: a unified software interface for Kohn-Sham electronic structure solvers ⋮ Ab initio molecular simulations with numeric atom-centered orbitals ⋮ Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects

Uses Software

• ONETEP
• METIS
• Qhull
• SIESTA
• QMG

Cites Work

• Unnamed Item
• Ab initio molecular simulations with numeric atom-centered orbitals
• A refinement-tree based partitioning method for dynamic load balancing with adaptively refined grids
• Numerical integration for polyatomic systems
• Ab initio quantum chemistry on PC-based parallel supercomputers
• A quadrature formula for the sphere of the 131st algebraic order of accuracy
• Total-energy calculations on a real space grid with localized functions and a plane-wave basis.
• Automatic three‐dimensional mesh generation by the finite octree technique
• The quickhull algorithm for convex hulls

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