Molecular Ground State Energy Calculation using Quantum Computer

Singh Patel, Vishwajeet (2022) Molecular Ground State Energy Calculation using Quantum Computer. Masters thesis, Indian Institute of Science Education and Research Kolkata.

Text (MS dissertation of Vishwajeet Singh Patel (17MS170)) Thesis_17MS170.pdf - Submitted Version Restricted to Repository staff only Download (1MB)

Abstract

Quantum Computing has a very promising application to quantum chemistry by helping bring down resource requirements as we move to more complex molecules from exponentially to linearly. Here we are going to compute the potential energy surface of a hydrogen molecule with the help of a quantum simulator using the variational quantum eigensolver method, which is one of the best algorithms available for use with NISQ era quantum computers. This method can be further applied to other molecules like water, Lithium Hydride, etc. And this VQE method is very competitive with one of the most accurate classical computational methods for molecular energy levels.

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