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9 votes
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Where can I find BLYP pseudopotentials?

Try searching for BLYP pseudopotentials here - http://pseudopotentials.quantum-espresso.org/legacy_tables/hartwigesen-goedecker-hutter-pp . One can generate BLYP and B3LYP pseudopotentials also.
epsilon02fft's user avatar
  • 1,522
8 votes
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Which strategy of improving the DFT band gap is the most effective?

It's a nice question, it will be difficult to compare their accuracy and efficiency in a single plot, because the band gap problem is mainly divided into two parts: the self-interaction and the ...
M06-2x's user avatar
  • 916
7 votes
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Synergy of Exchange and Correlation, Why are they Combined in the Term "Exchange-Correlation" Energy

I guess the reason they are grouped together as XC, is that they are whatever is left when the Coulomb interactions and Slater determinant kinetic energy is accounted for, i.e. they are (by definition)...
Frank Jensen's user avatar
  • 1,806
5 votes

Synergy of Exchange and Correlation, Why are they Combined in the Term "Exchange-Correlation" Energy

This is pretty much a deliberate quirk of DFT. You should, however, first take note that Exchange energy term is actually coming from the Coulomb interaction, albeit of course coming from the Slater ...
naturallyInconsistent's user avatar
5 votes
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Self-interaction in density functional approximations for many-electron systems

No self-interaction in the exact functional The electronic structure Hamiltonian in real space is $$\tag{1} H = T + V_{ee} + V_{\text{ext}} = -\frac12 \sum_i \nabla_i^2 + \sum_{i<j} \frac{1}{\lvert ...
elutionary's user avatar
  • 1,006
4 votes

Self-interaction in density functional approximations for many-electron systems

The way I like to think about this is the Levy-Lieb functional. The universal functional takes the following form: $F[\rho] = \underset{\substack{\Psi \mapsto \rho(\vec{r}) \\ \rho \in \mathcal{D}}}{...
lex2763's user avatar
  • 391
4 votes

Obtaining data for plotting Fermi and Coulomb holes of a hydrogen molecule

I am not sure I fully understood your question, but I will give it a try. The hydrogen molecule in its ground state only contains two electrons of opposite spin, which means that the exchange (Fermi) ...
paperclip optimizer's user avatar

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