Pasqal_Hackathon_Feb25_Team_04

quaNtumFix Patching electronic structure methods with analog quantum computing.

Dependencies - pyscf

Installing pyscf

pip install pyscf

pyscf can also be built from source code, but for our usage, just pip installing it should be sufficient.

Workflow

1. Initialize a molecule in pyscf.
2. Generate electron repulsion integrals.
3. Hartree Fock can be done to provide a good initial guess for a multireference method.
4. Setup a multireference calculation
5. Get Hamiltonian from pyscf
6. Define your basis
7. Translate basis into quantum computing language
8. Basis transform the Hamiltonian
9. Adiabatically evolve Hamiltonian on quantum computer

The work is in progress.