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RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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exact exchange and hybrid functional #25

Closed WenchangLu closed 1 year ago

WenchangLu commented 5 years ago

Several methods may be used to speed up the calculations and to reduce the memory requirement. Cholesky decomposition from 4 indexes to 3 indexes. Lin Lin's method ...

elbriggs commented 5 years ago

Exact exchange is working now for gamma with the gaupbe hybrid functional. GPU support is working as well. TBD K-point support Additional ways of handling the divergence at Q=0

WenchangLu commented 4 years ago

Hybrid functionals (at least gaupbe) are working for both RMG and ON modules.

WenchangLu commented 4 years ago

Hybrid functionals, pbe0, hse are implemented. non-gamma points version works too now. More tests are welcome.

WenchangLu commented 4 years ago

Currently we only have Gygi's q=0 divergence treatment Gygi-Baldereschi, PRB 34, 4405 (1986)