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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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units of el-ph matrix #363

Open cam559 opened 1 month ago

cam559 commented 1 month ago

Following this tutorial: https://jdftx.org/EphMatrixElements.html What are the units of the electron-phonon matrix elements?

shankar1729 commented 1 month ago

The wannier matrix elements read in (mlwfHePh) are in energy/length units (Eh/a0), since it corresponds to a change in Hamiltonian expectation value per unit displacement of an atom.

The e-ph matrix elements after Wannier interpolation include a phonon amplitude sqrt(0.5/omegaPh), which puts them in energy units (Eh).