Swain, Kasturi Ranjan (2022) Calculation of molecular properties using the Variational Quantum Eigensolver algorithm. Masters thesis, Indian Institute of Science Education and Research Kolkata.
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Text (MS dissertation of Kasturi Ranjan Swain (17MS107))
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Abstract
The Variational Quantum Eigensolver (VQE) algorithm is part classical and part quantum. It is based on the Rayleigh Ritz variational principle and was proposed to calculate the ground state energies of quantum many body systems. It has been successfully applied to find the ground state energies of small systems including atoms and molecules. In this work, we implement the Unitary Coupled Cluster ansatz in the VQE algorithm to calculate the ground state energies and permanent electric dipole moments of closed shell as well as single valence molecular systems, and thus go beyond the traditional route of computing only the ground state energies.
| Item Type: | Thesis (Masters) |
|---|---|
| Additional Information: | Supervisors: Supervisors: Prof. Bhanu Pratap Das, Dr. Srinivasa Prasannaa V, Prof. Debashis Mukherjee, and Prof. Sourav Pal |
| Uncontrolled Keywords: | Ansatz; Rayleigh Ritz Variational Principle; Quantum Many Body Theory; VQE; Variational Quantum Eigensolver |
| Subjects: | Q Science > QC Physics |
| Divisions: | Department of Physical Sciences |
| Depositing User: | IISER Kolkata Librarian |
| Date Deposited: | 15 Sep 2023 11:15 |
| Last Modified: | 15 Sep 2023 11:15 |
| URI: | http://eprints.iiserkol.ac.in/id/eprint/1346 |
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