Dear Prof Blaha, dear All,
I think QTL provides squared wave function coefficients, which are real
numbers. Can we get the complex coefficients, before squaring? The phase
might matter in some properties, such as optical matrix elements.
I explain in more detail. We can assume some Psi = A|s>
Hi,
In lapw2 there is an input option ALM (use x lapw2 -alm), which would
write the A_lm, B_lm, as well as the radial wf. into a file.
optical matrix elements: They are calculated anyway in optics.
Regards
Am 16.01.2023 um 17:13 schrieb pluto via Wien:
Dear Prof Blaha, dear All,
I think Q
Dear Prof. Blaha,
Thank you for the quick answer.
I am thinking more of a circular dichroism in photoemission, intuitive
approximate orbital-resolved description in some simple cases. For this
one needs the quantization axis (the z-axis) along the incoming light
(this is possible in QTL, as w
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