Quantum Computation for Predicting Electron and Phonon Properties of Solids

Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for molecular systems and there is a need to implement such methods for periodic solids. Using Wannier tight-binding Hamiltonian (WTBH) approaches, we demonstrate the application of VQE and VQD to accurately predict both electronic and phonon bandstructure properties of several elemental as well as multi-component solid-state materials. We apply VQE–VQD calculations for 307 spin–orbit coupling based electronic WTBHs and 933 finite-difference based phonon WTBHs. Also, we discuss a workflow for using VQD with lattice Green's function that can be used for solving dynamical mean-field theory problems. The WTBH model solvers can be used for testing other quantum algorithms and models also.

Kamal Choudhary is a research scientist in the Materials measurement laboratory at the National Institute of Standards and Technology (NIST), Maryland, USA and Theiss Research, La Jolla, CA, USA. He received his PhD from University of Florida in 2015 and then joined NIST. His research interests are focused on atomistic materials design using classical, quantum, and machine learning methods. In particular, he has developed the JARVIS database and tools (https://jarvis.nist.gov/) that hosts publicly available datasets for millions of material properties. He has published more than 50 research articles in various reputed journals and is an active member of TMS, APS, and MRS societies.

Facilitators: Pawel Gora (CEO of Quantum AI Foundation), Dr. Javier Orduz (professor of Baylor University, coordinator of QMexico), Kareem ElSafty(researcher of Wigner Research Center, coordinator of QEgypt)