All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

DOI10.1016/j.cpc.2015.01.003zbMath1344.74002OpenAlexW2098107542WikidataQ61313913 ScholiaQ61313913MaRDI QIDQ311588

Christian Carbogno, Franz Knuth, Volker Blum, Viktor Atalla, Matthias Scheffler

Publication date: 13 September 2016

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

Full work available at URL: http://hdl.handle.net/11858/00-001M-0000-0024-A1A2-8

zbMATH Keywords

stress tensordensity-functional theoryatom-centered basis functionshybrid functionalsstrain derivatives

Mathematics Subject Classification ID

Atomic physics (81V45) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (2)

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions ⋮ Accurate stress calculations based on numerical atomic orbital bases: implementation and benchmarks

Cites Work

• Ab initio molecular simulations with numeric atom-centered orbitals
• Unnamed Item

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