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VQE algorithm for estimating the ground state energy and wave function for H2 molecule.

License: MIT License

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quantum-computing vqe-h2 ground-state-energy variational-quantum-eigensolver quantum-chemistry

vqe_h2's Introduction

VQE_H2

Variational Quantum Eigensolver Flowchart

Exploring the Variational Quantum Eigensolver (VQE) algorithm for estimating the ground state energy and wave function for H2 molecule. As a comparison, numerical simulations with Full CI method were carried out. This is a more in-depth review of the VQE demo by PennyLane The motivation, theory, simulation design, and results can be read (in Indonesian) on the Review Paper.pdf. The codes to produce the numerical plots and results in the paper are VQE_H2.ipynb and quantum-plots.ipynb.

The PennyLane package is used as the quantum programming framework, PySCF is used for the Full CI simulations.
The equation (Overleaf) template, quantum-plots.ipynb, and quantum-plots.mplstyle were provided by the Quantum Journal GitHub repository.

This work is done as a submission for the Advanced Quantum Mechanics class' final project.

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