Speaker
Description
Quantum computing is a newly emerging information-processing technology that is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very limited in their availability and performance and many important software tools for them do not exist yet. Therefore, various systems are studied by simulating the run of quantum computers. Building upon our previous experience with quantum computing of small molecular systems (see I. Miháliková et al., Molecules 27 (2022) 597, and I. Miháliková et al., Nanomaterials 2022, 12, 243), we have recently focused on computing electronic structure of periodic crystalline materials. Being inspired by the work of Cerasoli et al. (Phys. Chem. Chem. Phys., 2020, 22, 21816), we have used a hybrid variational quantum deflation (VQD) algorithm, which combined classical and quantum information processing. Employing a tight-binding type of crystal description, we present our results for crystalline diamond-structure materials, such as Sn or Si. In particular, we focus on the states along the lowest occupied band within the electronic structure of Sn and compare the results with values obtained by classical means. While we demonstrate an excellent agreement between classical and quantum-computed results in most of our calculations, we further critically check the sensitivity of our results with respect to computational set-up in our quantum-computing study.
