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Lack of hybrid functionals #2

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beyzalisesivdin opened this issue Sep 6, 2021 · 2 comments
Open

Lack of hybrid functionals #2

beyzalisesivdin opened this issue Sep 6, 2021 · 2 comments
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@sblisesivdin
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enhancement New feature or request

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@beyzalisesivdin
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gpawsolve.py can solve with known XCs like LDA, PBE, revPBE and RPBE. However, hybrid functionals are used widely nowadays. We need to implement the usage of hybrid functionals -at least one of them quickly- asap.
@beyzalisesivdin beyzalisesivdin added the enhancement New feature or request label Sep 6, 2021
@sblisesivdin
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Commit 48fa70d includes a very basic exact exchange based ground state solutions for PBE0 and HSE06. However, no DOS, no band, no anything! Just calculation some contributions for now. GPAW itself is limiting this implementation. Let's leave this issue open and wait for any new features from GPAW.

@sblisesivdin
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Commit cfed757 gives HSE03 and HSE06 usage. However, I couldn't try enough to approve whether this is working fully or not. After some examples, I will close this issue or make it stay open.

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