Pablo Antonio Moreno Casares

Is there or would it make sense to have more integration with Pytorch Geometric?

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Hi! This is perhaps a silly question, but would it make sense to have integration with Pytorch Geometric: https://github.com/pyg-team/pytorch_geometric ? I think there could potentially be few advantages, such as...

Initial tabular classification Santander

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# Before submitting - [x] Was this discussed/approved via a Github issue? (no need for typos and docs improvements) - [x] Did you make sure to update the docs? -...

Would it be helpful adding first quantization methods to resource estimates?

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I've seen that OpenFermion now includes some cost estimates: https://github.com/quantumlib/OpenFermion/tree/master/src/openfermion/resource_estimates They are from the most up-to-date rank-factorization methods, but I could help with the first-quantization methods. Would this be useful...

Right now only Toffoli gates are taken into account for the estimation of time and physical qubits required to synthesize non-Clifford gates in the circuit. https://github.com/quantumlib/OpenFermion/blob/cf53c063d0f124a02ff8776bb7f8afb110d4bde6/src/openfermion/resource_estimates/surface_code_compilation/physical_costing.py#L176-L184 From a Toffoli gate,...

In the recent cost estimates functions, there are a number of hardcoded parameters in the system: https://github.com/quantumlib/OpenFermion/blob/cf53c063d0f124a02ff8776bb7f8afb110d4bde6/src/openfermion/resource_estimates/surface_code_compilation/physical_costing.py#L189-L201 Should we add them as parameters to some class that the user can...

On finding an upper bound to the norm of the Hamiltonian

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In eq 36 from https://journals.aps.org/prx/pdf/10.1103/PhysRevX.8.041015 the norm of the Hamiltonian is used. In fact, this Hamiltonian norm is used also in other articles that do not use plane waves, such...

Including gausslets as a basis option

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The article "[Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity](https://journals.aps.org/prx/abstract/10.1103/PhysRevX.8.041015)" suggests using [Gausslets](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.081110) as a basis, since they are more compact than dual wave basis. Including Gausslets as...

### Information - **Qiskit Aqua version**: 0.8.1 - **Python version**: 0.16.1 - **Operating system**: IBM Quantum Experience ### What is the current behavior? The following code is part of a...

Integration with Jax-XC

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[Jax-XC ](https://github.com/sail-sg/jax_xc) allows to convert LibXC functionals to JAX. It would be cool to allow integration with our library, I think.

Implement a less computationally demanding version of LYP

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Right now GradDDFT implements the original expression for the LYP functional, eq 22 in > Lee, Yang & Parr [C. Lee, W. Yang, and R. G. Parr., Phys. Rev. B...