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16
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0answers
280 views
What is the current state of research into $v$-representability?
In their proof, Hohenberg and Kohn (Phys Rev 136 (1964) B864) established that the ground state density, $\rho_\text{gs}$, uniquely determines the Hamiltonian. This had the effect of establishing an ...
2
votes
2answers
386 views
Coulomb potential energy functional derivative
I'm having problem understanding how to compute a functional derivative when it's involved more than one integral, such as the coulomb potential energy functional:
$$ J[\rho] = \frac 12\int ...
1
vote
1answer
65 views
DFT breakdown for effects that depend on phase?
Given the Hohenberg-Kohn theorem, a given ground-state density uniquely defines all ground state properties, because in principle the external potential $V_{ext}$ can be understood as a functional of ...
1
vote
1answer
108 views
Dyson Schwinger equation
given the Dyson equations
$ \frac{\delta S}{\delta \phi(x)}\left[-i \frac{\delta}{\delta J}\right]Z[J]+J(x)Z[J]=0 $
is true that they are a solution or differential representation of the Generating ...
0
votes
1answer
62 views
DFT for bandstructure
Density Functional Theory (DFT) is not appropriate in predicting the band gap of the materials. However, which functional gives close value to the experimentally observed band gap of semiconductors? ...
