active space
0 courses · 2 tutorials
Free Tutorials
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Active Space Methods for Quantum Chemistry in PennyLane
Reduce molecular simulation cost by selecting active orbitals in PennyLane. Combine active space selection with VQE for accurate molecular ground state energies.
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- 70 minutes
Water Molecule Simulation with Qiskit Nature and VQE
A complete end-to-end VQE simulation of the water molecule using Qiskit Nature: PySCFDriver setup, active space reduction from 10 electrons in 7 orbitals to 4 electrons in 4 orbitals, Jordan-Wigner mapping, UCCSD ansatz, and comparison with Hartree-Fock and CCSD references.