This repository provides a Hybrid Classical-Quantum Workflow for molecular simulations, leveraging both classical and quantum computing tools.
- Hybrid Classical-Quantum Workflow for molecular simulations.
- Tools Used: Qiskit, PySCF, Qiskit Nature, OpenFermion, ASE, VASP.
- Applications: Ground-state energy calculations, potential energy surfaces.
The following Python libraries are required:
To set up your environment, install the required dependencies using bash:
pip install qiskit qiskit-ibm-runtime openfermion openfermionpyscf py3Dmol numpy scipy matplotlib
The simulation follows these key steps:
1️⃣ Build molecular geometry (PySCF, ASE)
2️⃣ Optimize atomic and geometrical parameters with DFT (VASP)
3️⃣ Perform Hartree-Fock calculations (PySCF, Qiskit Nature)
4️⃣ Define active space and map it to a qubit Hamiltonian (OpenFermion)
5️⃣ Solve using quantum algorithms: VQE, QPE (Qiskit, Qiskit Nature)
6️⃣ Analyze results: Potential energy surface, ground-state energy
- Qiskit Documentation - https://qiskit.org/documentation/
- PySCF Documentation - https://pyscf.org/
- Qiskit Nature - https://qiskit.org/ecosystem/nature/
- OpenFermion (Google Research) - https://github.com/quantumlib/OpenFermion
- Atomic Simulation Environment (ASE) - https://wiki.fysik.dtu.dk/ase/
- VASP (Vienna Ab-initio Simulation Package) - https://www.vasp.at/
- Variational Quantum Eigensolver (VQE) - Peruzzo et al., 2014 - DOI: 10.1038/ncomms5213
- Bravyi-Kitaev Transformation - Bravyi & Kitaev, 2002 - arXiv:quant-ph/0003137
- Jordan-Wigner Transformation - Jordan & Wigner, 1928 - https://doi.org/10.1007/BF01331938
- Quantum Phase Estimation (QPE) - Kitaev, 1995 - arXiv:quant-ph/9511026
- Unitary Coupled Cluster (UCC) Ansatz for Quantum Chemistry - Romero et al., 2018 - arXiv:1701.02691
- Quantum Computational Chemistry - McArdle et al., 2020 - DOI: 10.1103/RevModPhys.92.015003
- Classical Electronic Structure Methods (Hartree-Fock, DFT, CASSCF, MP2) - Szabo & Ostlund, Modern Quantum Chemistry, 1989.