Molecule Simulation in Quantum Computer

• Grant number: 23/18240-0
• Support Opportunities: Scholarships in Brazil - Master
• Effective date (Start): April 01, 2024
• Effective date (End): March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Celso Jorge Villas-Bôas
• Grantee: Matheus da Silva Fonseca
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 22/00209-6 - Second generation quantum technologies, AP.TEM

Abstract

Since a quantum computer was first idealized by Richard Feynman in 1982, studies in quantum computing have spread both in academia and industry, with a notable increase in recent years. Among its most diverse applications, one of great interest for areas such as chemistry, pharmacy and materials science is quantum simulations. These consist of simulating a system of interest (simulated) that is difficult to control or prepare from another system (simulator) that is easier to work with, through a mapping of the simulated properties onto the simulator. There are several methods for carrying out quantum simulations, with different goals. In this work, which will be a continuation of the Scientific Initiation project developed by the student during his graduation, we will work with the Variational Quantum Eigensolver (VQE), which has proven to be quite efficient for obtaining the energy of the ground state of atoms and molecules. As a way of applying the method, it is expected to obtain the energy of the ground state of the hydrogen molecule. We will then investigate how the total complexity (both in width and depth) scales with the size of the system to be simulated, aiming to obtain a detail of the requirements necessary to obtain a real quantum advantage. It will also be possible to experimentally test the results obtained using a trapped ion platform from the group led by Prof. Dr. Thomas Monz, from the University of Innsbruck and on IBM's freely accessible quantum computers.Finally, it is expected that this work will serve as a basis for our group to apply VQE in more complex systems and for us to be able to make real estimates about the requirements needed for possible quantum advantages, thus allowing us to have greater clarity on how close (far) we are of practical applications of quantum simulators.