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Identification of all possible H adsorption sites on the surface

A quick search on google scholar returned multiple papers that have used Kinetic Monte Carlo simulations to investigate the binding of small molecules with surfaces. This paper gives the methodology ...
Hemanth Haridas's user avatar
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Which expectation values can be determined with KS orbitals?

It cannot hold for all observables. This is a more or less straightforward consequence of the Hilbert space structure of quantum mechanics and DFT plays no role. Indeed, consider two normalized ...
Jakob's user avatar
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Which expectation values can be determined with KS orbitals?

Since you ask "which" expectation values can be determined this way, instead of "can all" expectation values be determined this way, I'll briefly mention one case where the Kohn-...
wzkchem5's user avatar
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