User contributions for Miranda.henrique

30 September 2024

• 16:1616:16, 30 September 2024 diff hist +1,026‎ N ELPH SELFEN DELTA ‎ Created 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..." current
• 15:4115:41, 30 September 2024 diff hist −5‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary
• 15:2215:22, 30 September 2024 diff hist +928‎ N ELPH SELFEN GAPS ‎ Created 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..." current

23 September 2024

• 15:0915:09, 23 September 2024 diff hist 0‎ Bandgap renormalization due to electron-phonon coupling ‎ →‎Special treatment of the dipole interaction for polar materials
• 14:5014:50, 23 September 2024 diff hist +24‎ Transport coefficients including electron-phonon scattering ‎No edit summary
• 14:4214:42, 23 September 2024 diff hist +589‎ Transport coefficients including electron-phonon scattering ‎ →‎Conductivity for metals
• 14:1214:12, 23 September 2024 diff hist +321‎ Transport coefficients including electron-phonon scattering ‎No edit summary

23 August 2024

• 09:2409:24, 23 August 2024 diff hist 0‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary current

22 August 2024

• 08:3708:37, 22 August 2024 diff hist +1,170‎ Known issues ‎No edit summary

14 June 2024

• 11:3711:37, 14 June 2024 diff hist +125‎ Construction:Category:Electron-phonon interactions ‎ →‎Transport coefficients including electron-phonon scattering
• 11:3411:34, 14 June 2024 diff hist +735‎ Construction:Category:Electron-phonon interactions ‎No edit summary
• 10:1010:10, 14 June 2024 diff hist +274‎ Transport coefficients including electron-phonon scattering ‎ →‎Mobility for semiconductors
• 10:0410:04, 14 June 2024 diff hist −3‎ Construction:Category:Electron-phonon interactions ‎No edit summary
• 10:0310:03, 14 June 2024 diff hist +606‎ Bandgap renormalization due to electron-phonon coupling ‎ →‎K-point sampling convergence and extrapolation to infinity
• 09:3909:39, 14 June 2024 diff hist +74‎ Transport coefficients including electron-phonon scattering ‎ →‎Thermoelectric coefficients and the ZT figure of merit
• 09:3809:38, 14 June 2024 diff hist +2‎ Transport coefficients including electron-phonon scattering ‎No edit summary
• 09:3709:37, 14 June 2024 diff hist +6,408‎ N Transport coefficients including electron-phonon scattering ‎ Created page with "In the framework of the linearized Boltzman equations, we can compute a few electronic transport observables. The transport coefficients can be evaluated rather straightforwardly under the approximation of the constant relaxation time. The most computationally demanding part of the calculation is the electronic linewidths due to the electron-phonon scattering. As such, it is instructive to start by computing the transport coefficients in the constant-relaxation time appr..."
• 06:1206:12, 14 June 2024 diff hist +49‎ Category:Wannier functions ‎ →‎Maximally localized Wannier functions using Wannier90
• 06:0906:09, 14 June 2024 diff hist +1‎ Template:Cite ‎No edit summary
• 06:0906:09, 14 June 2024 diff hist +578‎ Template:Cite ‎No edit summary
• 05:5405:54, 14 June 2024 diff hist 0‎ Construction:Category:Electron-phonon interactions ‎No edit summary
• 05:5305:53, 14 June 2024 diff hist −2‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary
• 05:5105:51, 14 June 2024 diff hist +155‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary

13 June 2024

• 15:3715:37, 13 June 2024 diff hist +513‎ Construction:Category:Electron-phonon interactions ‎No edit summary
• 15:2215:22, 13 June 2024 diff hist +1,602‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary
• 13:2513:25, 13 June 2024 diff hist +29‎ Bandgap renormalization due to electron-phonon coupling ‎ →‎Basis set convergence
• 12:5712:57, 13 June 2024 diff hist +4,523‎ N Bandgap renormalization due to electron-phonon coupling ‎ Created page with "The band-structure renormalization within the nonadiabatic Allen, Heine and Cardona is computed from the real part of the electron self-energy evaluated at the Kohn-Sham eigenvalue. This calculation is activated by default when {{TAG|ELPH_RUN}}=.TRUE. and {{TAG|ELPH_DRIVER}}=EL. For the particular case where we want to determine the bandgap we can compute the self-energy only for the states that form the gap (including all the degenerate states). The selection of these s..."

12 June 2024

• 13:0413:04, 12 June 2024 diff hist −80‎ Construction:Category:Electron-phonon interactions ‎No edit summary
• 12:4712:47, 12 June 2024 diff hist +4,192‎ N Construction:Category:Electron-phonon interactions ‎ Created 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

• 13:5213:52, 31 May 2024 diff hist +16‎ Makefile.include.fujitsu a64fx omp ‎No edit summary current
• 13:5213:52, 31 May 2024 diff hist +16‎ Makefile.include.fujitsu a64fx ‎No edit summary current
• 09:3309:33, 31 May 2024 diff hist +675‎ Known issues ‎No edit summary

9 February 2024

• 16:1216:12, 9 February 2024 diff hist −16‎ Category:Phonons ‎No edit summary
• 15:3015:30, 9 February 2024 diff hist −7‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 14:5814:58, 9 February 2024 diff hist +185‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 14:0114:01, 9 February 2024 diff hist +108‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 13:3813:38, 9 February 2024 diff hist +32‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 13:3113:31, 9 February 2024 diff hist +785‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 13:1413:14, 9 February 2024 diff hist +405‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 13:0613:06, 9 February 2024 diff hist +300‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 11:3011:30, 9 February 2024 diff hist +403‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 11:2811:28, 9 February 2024 diff hist +425‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 11:2011:20, 9 February 2024 diff hist +757‎ Construction:Electric field response from density-functional-perturbation theory ‎No edit summary
• 11:1111:11, 9 February 2024 diff hist +595‎ N Construction:Electric field response from density-functional-perturbation theory ‎ Created page with "'''Density-functional-perturbation theory''' provides a way to compute the second-order linear response to ionic displacement, strain, and electric fields. The equations are derived as follows. In density-functional theory, we solve the Kohn-Sham (KS) equations :<math> H(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle= e_{n\mathbf{k}}S(\mathbf{k}) | \psi_{n\mathbf{k}} \rangle, </math> where <math>H(\mathbf{k})</math> is the DFT Hamiltonian, <math>S(\mathbf{k})</math> is the..."
• 10:1410:14, 9 February 2024 diff hist +194‎ Category:Linear response ‎No edit summary current

8 February 2024

• 16:1216:12, 8 February 2024 diff hist +9‎ Category:Linear response ‎No edit summary
• 15:0815:08, 8 February 2024 diff hist +12‎ Static linear response: theory ‎No edit summary current
• 14:4614:46, 8 February 2024 diff hist +1,482‎ Category:Linear response ‎No edit summary
• 14:0214:02, 8 February 2024 diff hist +28‎ IBRION ‎ →‎{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix, and phonon frequencies (finite differences).
• 13:5513:55, 8 February 2024 diff hist −20‎ IBRION ‎ →‎{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).