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About this Abstract
Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Quantum Computation for Predicting Solids-state Material Properties
Author(s) Kamal Choudhary
On-Site Speaker (Planned) Kamal Choudhary
Abstract Scope 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. We establish a workflow for using VQD with lattice Greens function that can be used for solving dynamical mean-field theory problems. The WTBH model solvers can be used for testing other quantum algorithms also.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering,

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