Band-structure calculation using meta-GGA functionals: Difference between revisions

Revision as of 14:57, 18 May 2022

Band-structure calculations with meta-GGA functionals is not as straightforward as for GGA functionals, since the Hamiltonian depends also on the kinetic-energy density. The steps for calculating the band structure with meta-GGA functionals are teh same as for hybrid functionals.

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-[[:Category:Band structure |Band-structure calculations]] for [[:Category:Meta-GGA|meta-GGA functionals]] require multiple steps. Below we give a step-by-step introduction and an example. Additionally, we provide some advice to reduce computational and human effort.
+[[:Category:Band structure|Band-structure calculations]] with [[:Category:Meta-GGA|meta-GGA functionals]] is not as straightforward as for GGA functionals, since the Hamiltonian depends also on the kinetic-energy density. The steps for calculating the band structure with meta-GGA functionals are teh same as for [[Band-structure_calculation_using_hybrid_functionals|hybrid functionals]].
-== Step-by-step instructions ==
-For [[:Category:Meta-GGA|meta-GGA functionals]], the Hamiltonian cannot be expressed in terms of the electronic charge density alones, but requires also the kinetic-energy density. Instead, the Kohn-Sham orbitals on a regular '''k''' mesh are required for any calculation within the [[Hybrid functionals: formalism|formalism of hybrid functionals]]. The regular '''k''' mesh must be supplied in the {{FILE|KPOINTS}} file. Consequently, restarting a hybrid calculation requires the {{FILE|WAVECAR}} file of the previous self-consistent-field (SCF) run. This is in contrast to [[GGA|density-functional theory]] (DFT), where the electronic charge density written to the {{FILE|CHGCAR}} file suffices to restart a DFT calculation. In order to reach convergence more quickly, it is good practice to first compute the DFT result in a SCF calculation.
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