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Nike Dattani
Nike Dattani
3:56 PM
14
Q: How is group theory used to deduce which of these integrals are equal to 0?

nougakoThe number of all two-electron integrals: $$ \tag{1} \langle \phi_1 \phi_2|\phi_3\phi_4 \rangle = \int d^3\mathbf r' \int d^3\mathbf r'' \, \phi_1(\mathbf r'') \, \phi_2(\mathbf r') \frac{1}{|\mathbf r' - \mathbf r''|} \, \phi_3(\mathbf r') \, \phi_4(\mathbf r''), $$ for $N$ number of basis funct...

electronic-structure mathematical-modeling symmetry integrals space-groups
 
 
2 hours later…
Bounty Finder
Bounty Finder
5:37 PM
9
Q: Simulated low energy electron diffraction (LEED) patterns

Tristan MaxsonWhat modern software supports the generation of LEED patterns? It seems most LEED simulation packages are quite old and do not work on modern hardware. Is there something that prevents common software like VASP from simulating LEED or is it just not implemented?

software diffraction
 

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