All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
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Publication:311588
DOI10.1016/j.cpc.2015.01.003zbMath1344.74002WikidataQ61313913 ScholiaQ61313913MaRDI QIDQ311588
Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, 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
stress tensor; density-functional theory; atom-centered basis functions; hybrid functionals; strain derivatives