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

Publication ,  Journal Article
Knuth, F; Carbogno, C; Atalla, V; Blum, V; Scheffler, M
Published in: Computer Physics Communications
May 1, 2015

We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.

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Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

May 1, 2015

Volume

190

Start / End Page

33 / 50

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

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Knuth, F., Carbogno, C., Atalla, V., Blum, V., & Scheffler, M. (2015). All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications, 190, 33–50. https://doi.org/10.1016/j.cpc.2015.01.003
Knuth, F., C. Carbogno, V. Atalla, V. Blum, and M. Scheffler. “All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.” Computer Physics Communications 190 (May 1, 2015): 33–50. https://doi.org/10.1016/j.cpc.2015.01.003.
Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications. 2015 May 1;190:33–50.
Knuth, F., et al. “All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.” Computer Physics Communications, vol. 190, May 2015, pp. 33–50. Scopus, doi:10.1016/j.cpc.2015.01.003.
Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications. 2015 May 1;190:33–50.
Journal cover image

Published In

Computer Physics Communications

DOI

ISSN

0010-4655

Publication Date

May 1, 2015

Volume

190

Start / End Page

33 / 50

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences