All Questions
Tagged with computational-physics density-operator
4
questions
2
votes
0
answers
48
views
DFT total energy from band energy
I'm using Kohn-Sham DFT as a part of my research. The material is metallic crystal. In the following, you can assume that $\rho$ refers to the density matrix and $H$ refers to a hamiltonian matrix ...
- 121
0
votes
2
answers
254
views
Programmatically generate valid density matrices of arbitrary dimension
I would like to generate a random $N\times N$ density matrix for a program. My current technique works for qubits but I suspect there are much more elegant ways.
For a single qubit state, I write $\...
- 2,522
1
vote
0
answers
526
views
How does one generate a random $N \times N$ density matrix with quaternionic entries -- with respect to Hilbert-Schmidt measure?
In the article
https://arxiv.org/abs/0909.5094
the formula (eq. (1))
\begin{equation}
\rho_{HS} =\frac{A A^{\dagger}}{\mbox{Tr} A A^{\dagger}}
\end{equation}
is given, for generating a random $N \...
- 165
1
vote
0
answers
762
views
Numerically Calculate expectation of $xp+px$?
I'm curious if there is a quick way to numerically calculate $\langle xp + px \rangle$ if we had the density function of our system. For example, if for x we can take the density function in the x-...
- 11