LWEIGHTED

LWEIGHTED = [logical]
Default: LWEIGHTED = .FALSE. 

Description: LWEIGHTED selects the weighted-cRPA method.

Selects the cRPA method of Sasioglu, Friedrich and Blügel where the following screening contribution is subtracted from the full RPA polarizability:

${\tilde{\chi }}_{{\mathbf{𝐆},\mathbf{𝐆}}^{\prime }}^{\sigma }(\mathbf{𝐪},i\omega )\approx \frac{1}{N_k}\sum _{n{n}^{\prime }\mathbf{𝐤}}\frac{f_{n\mathbf{𝐤}}-f_{n^{\prime }\mathbf{𝐤}\mathbf{-}\mathbf{𝐪}}}{{ϵ}_{n\mathbf{𝐤}}-{ϵ}_{n^{\prime }\mathbf{𝐤}\mathbf{-}\mathbf{𝐪}}-i\omega }{p}_{n\mathbf{𝐤}}^{\sigma }{p}_{n^{\prime }\mathbf{𝐤}\mathbf{-}\mathbf{𝐩}}^{{\sigma }^{\prime }}⟨u_{n\mathbf{𝐤}}^{\sigma }|e^{-i\mathbf{(}\mathbf{𝐆}\mathbf{+}\mathbf{𝐪}\mathbf{)}\mathbf{𝐫}}|u_{n^{\prime }\mathbf{𝐤}\mathbf{-}\mathbf{𝐪}}^{{\sigma }^{\prime }}⟩⟨u_{n^{\prime }\mathbf{𝐤}\mathbf{-}\mathbf{𝐪}}^{{\sigma }^{\prime }}|e^{-i\mathbf{(}{\mathbf{𝐆}}^{\prime }\mathbf{-}\mathbf{𝐪}\mathbf{)}{\mathbf{𝐫}}^{\prime }}|u_{n^{\prime }\mathbf{𝐤}}^{\sigma }⟩$

Related tags and articles

LDISENTANGLED, LSCRPA, ALGO

Workflows that use this tag