[WIP] QDET demo #1327
[WIP] QDET demo #1327
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The tutorial is overall in good shape, but I left comments addressing mostly clarity of explanation.
More generally, the tutorial reads quite "dry" and uninspiring. A bit too late to correct that, but important to keep in mind for the future, that we are incentivized to create content that is more attractive and exciting
| # trev_pdep: 0.00001 # convergence threshold for eigenvalues | ||
| # | ||
| # wfreq_control: | ||
| # wfreq_calculation: XWGQH # compute quasiparticle corrections and Hamiltonian params |
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What in the world does XWGQH stand for?
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This is the weird keyword that WEST uses, here these alphabets specify what calculations are being performed.
A different combination is needed based on the application of interest, it is kind of random, X is for HF correction, H is for Hamiltonian, XWGQ as whole is for computing the quasiparticle corrections.
These are kind of random so seems weird explaining it.
| # macropol_calculation: C # include long-wavelength limit for condensed systems | ||
| # l_enable_off_diagonal: true # calculate off-diagonal elements of G_0-W_0 self-energy | ||
| # n_pdep_eigen_to_use: 512 # number of PDEP eigenvectors to be used | ||
| # qp_bands: [87,122,123,126,127,128] # impurity orbitals |
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This makes me think that it would be good to print them out explicitly from above
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Do you mean the impurity orbitals?
| # | ||
| # effective_hamiltonian = QDETResult(filename='west.wfreq.save/wfreq.json') | ||
| # | ||
| # The effective Hamiltonian can be solved using a high level method such as the full configuration |
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This is questionable for us, since the whole point is to use these effective Hamiltonians for quantum computing
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Added a line here about how this is not scalable to problems with larger impurities, therefore, we need quantum computing to solve systems that need larger impurities.
| # .. code-block:: python | ||
| # | ||
| # h_sparse = qml.SparseHamiltonian(qubit_op.sparse_matrix(), wires = qubit_op.wires) | ||
| # eigval_qubit = qml.eigvals(h_sparse) | ||
| # | ||
| # You can compare the results and verify that the computed energies match those that we obtained | ||
| # before. |
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I don't like this, it's saying that we don't need a quantum simulation since we can just compute the eigenvalues. Instead just print the Hamiltonian! I am actually curious to see what it looks like, and to verify that it is a proper PennyLane object
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The qubit Hamiltonian object is huge, so printing that might be too much here. I have changed the writing a bit to avoid this narrative.
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
Co-authored-by: ixfoduap <[email protected]>
| # | ||
| # Quantum Simulation | ||
| # ^^^^^^^^^^^^^^^^^^ | ||
| # We now map the effective Hamiltonian to the qubit basis. Note that the two-electron obtained |
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I was just reading the demo for our hackweek project, and it seems to me there's a word missing here
Note that the two-electron ??? obtained
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Thanks @tomlqc, it should be "two-electron integrals".
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