A Quantum Computing-driven Aid for New Material Design

Abstract: Material discovery is a phenomenon practiced since the evolution of the world. The Discovery of materials had led to significant development in varied fields such as Science, Engineering and Technology etc., It had been a slow and long-drawn process, however, technological advancement had led to the rapid discovery of materials and the creation of a database that documented the earlier research and development. Many intervening technologies at varying levels of efficiency were developed to advance the discovery of materials in the past and create a database. Quantum computing is a recent development that further advances precision and accuracy. In this study, the ground state energy of molecules such as GeO2, SiO2, SiGe, ZrO2 and LiH were found using the quantum algorithm Variational Quantum Eigensolver (VQE). Also, a database consisting of the elements and molecules with the data of their Hamiltonian and Ground State energy was developed.