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Matter Modeling
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QMlab
  • Member for 4 years, 4 months
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  • Canada
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I am computational chemistry.

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question
17
Hartree-Fock density vs Kohn-Sham density
Jun 9, 2020
question
16
Do eigenvalues in DFT mean anything?
May 16, 2020
answer
14
What are some recent developments in density functional theory?
Jun 6, 2020
answer
10
When and Why does Density Functional Theory (DFT) fail?
Jun 7, 2020
question
7
Is there a relation between self-interaction errors and integer-discontinuities in Kohn-Sham-DFT?
Jun 10, 2020
answer
5
How to incorporate the effect of spin-orbit coupling in electronic structure calculation
Jun 9, 2020
answer
4
Physically motivated double hybrid DFT?
Jun 10, 2020
answer
4
Is there an example where TD-DFT fails to provide sufficient accuracy for a small system, where RI-CC2 is sufficient?
Jun 10, 2020
answer
4
Do eigenvalues in DFT mean anything?
Jun 6, 2020
answer
4
What programs can do electron integrals and SCF calculations with more than one CPU?
Jun 15, 2020