1 course · 3 tutorials
IBM Quantum
Max Rossmannek, Julian Schuhmacher, Alexander Miessen, and Laurin Fischer, IBM Quantum
Free openHPI course on quantum simulation for chemistry and materials science, developed with IBM Quantum. Covers the second quantization, molecular Hamiltonians, VQE for molecular ground states, and Qiskit Nature.
A complete walkthrough of VQE for the hydrogen molecule in Qiskit Nature, from PySCF driver and Jordan-Wigner mapping through UCCSD ansatz and classical optimization.
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.
Set up and run a molecular ground state energy calculation in Qiskit Nature: driver setup, active space selection, Jordan-Wigner mapping, and VQE optimization.