[WIP] DMET Demo #1330
[WIP] DMET Demo #1330
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| # then able to project the full Hamiltonian to the space of impurity and bath states, known as embedding space. | ||
| # .. math:: | ||
| # | ||
| # \hat{H}^{imp} = \hat{P} \hat{H}^{sys}\hat{P} |
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It is a projection operator, added that. Full definition of this operator will require more equations. If just saying that it is a projection operator doesn't seem enough we can also remove this equation to keep things simple.
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Isn't it as simple as P = |ij><ij| ?
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yes, but then we need to define what ij are, or is it okay to leave that to the user?
| solver=solver_info[0], solver_args=solver_info[1], labels=lo_labels) | ||
| return rhoImp, EnergyImp | ||
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| # We must note here that the effect of environment included in the previous step is |
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Please explicitly mention that it was single-shot. Maybe here you can call the function and compute something such as single-shot energy, so we can compare latter with the self-consistent result.
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It already computes the single-shot energy, as that will be the energy from 1st iteration. For such a small system, the difference between single-shot and self-consistent is not that significant.
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
Co-authored-by: Soran Jahangiri <[email protected]>
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Title:
Density Matrix Embedding Theory (DMET) Demo
Summary:
This demo outlines the basics of density matrix embedding theory, and provides instructions on how to execute the method.
Relevant references:
Possible Drawbacks:
Related GitHub Issues:
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