Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
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Publication:1038068
DOI10.1016/j.jcp.2009.08.008zbMath1180.82004OpenAlexW2157886206WikidataQ61313925 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
density functional theoryelectronic structure theoryatom-centered basis functionsspatial partitioningnumerical integration grid
Related Items
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
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