Length-Gauge Optical Matrix Elements in WIEN2k
نویسندگان
چکیده
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal potentials due admixing a portion the non-local exact exchange potential from Hartree-Fock theory. Since does not commute with position operator, momentum matrix elements do fully capture oscillator strength, while length-gauge velocity do. So far, were accessible in all-electron full-potential WIEN2k package. We demonstrate feasibility computing for hybrid functional based on finite difference approach. To illustrate implementation we determined transitions between conduction valence bands GaAs, GaN, (CH$_3$NH$_3$)PbI$_3$ monolayer MoS$_2$. The non-locality leads strong enhancement strength noticed recently calculations employing pseudopotentials [Laurien Rubel: arXiv:2111.14772 (2021)]. obtained an analytical expression factor terms eigenvalues captured by kinetic energy. It is expected that these results can also be extended other potentials, e.g., many-body $GW$ approximation.
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ژورنال
عنوان ژورنال: Computation (Basel)
سال: 2022
ISSN: ['2079-3197']
DOI: https://doi.org/10.3390/computation10020022