User contributions for Miranda.henrique

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30 September 2024

  • 16:1616:16, 30 September 2024 diff hist +1,026 N ELPH SELFEN DELTACreated page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_DELTA}} {{TAGDEF|ELPH_SELFEN_DELTA|[real array]| 0.01}} Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. ---- If the value is set to 0.0 then the tetrahedron method is used to perform the Brillouin zone integrals and evaluate only the imaginary part of the electron self-energy. This is the recommended option for Transport coefficients including electron-phonon scatt..."
  • 15:4115:41, 30 September 2024 diff hist −5 Bandgap renormalization due to electron-phonon couplingNo edit summary
  • 15:2215:22, 30 September 2024 diff hist +928 N ELPH SELFEN GAPSCreated page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_GAPS}} {{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.false.}} Description: Find the direct and indirect gaps and the valence and conduction Kohn-Sham states that form it and select to compute their self-energy due to electron-phonon coupling. ---- This tag additionally activates the reporting of the value of the bandgap renormalization to the {{FILE|OUTCAR}} file $ grep -A7 'KS-QP gap (meV)' OUTCAR and {{FILE|vaspout.h5}} file un..."

23 September 2024

23 August 2024

22 August 2024

14 June 2024

13 June 2024

12 June 2024

  • 13:0413:04, 12 June 2024 diff hist −80 Category:Electron-phonon interactionsNo edit summary
  • 12:4712:47, 12 June 2024 diff hist +4,192 N Category:Electron-phonon interactionsCreated page with "In most of the features implemented in VASP, the electron and vibrational degrees of freedom (phonons) are treated separately. Electron-phonon coupling refers to the coupling of these two systems, and can be used to include the effect of each other when treating the two systems separately. The inclusion of the effects of the ionic degrees of freedom in the electronic structure is important in the determination of many physical observables such as the bandgap, spectral f..."

31 May 2024

9 February 2024

8 February 2024

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