BRITE Pivot: Nanomechanics of Strongly Correlated Materials

About This Grant

Strongly correlated materials are an emerging class of materials where electron-electron correlations play an important role. The strong electron-electron correlations give rise to unique mechanical, thermal, chemical, optical, and electrical properties with applications in lightweight high-strength alloys, energy conversion, catalysis, and porous materials for sensing and separations. Despite their importance, the mechanical characterization of these materials including their properties, stress-strain behavior, surface mechanics, and dynamical response under loading remain elusive. The challenges in characterizing these materials originate from the lack of methods that can accurately determine the electron-electron correlation energies and scale reasonably with the number of electrons on classical computers. Quantum computers offer a potentially attractive approach to tackle these difficult problems. This BRITE PIVOT award supports fundamental research that seeks to develop algorithms to understand the mechanics of strongly correlated materials on quantum computers. The education and outreach plan includes training opportunities in the highly interdisciplinary areas of quantum computing, mechanics, and correlated materials, undergraduate research mentoring, a workshop for graduate students and postdocs pursuing careers in research, and public dissemination of project outcomes, especially a video module on introductory quantum computing concepts. Understanding the mechanics of correlated materials is challenging because of the strong role electron-electron interactions play in the total energy of a material. Quantum-mechanical methods such as the density functional theory are widely used to compute electron-electron interaction energy. However, density functional theory can be inaccurate for strongly correlated materials and beyond density functional theory methods such as, for example, coupled cluster, are needed. While beyond density functional theory methods can treat electron-electron interactions more accurately, they exhibit exponential scaling on classical computers and are not suitable for correlated materials. Quantum computers are a promising solution for correlated materials as they exploit superposition and entanglement principles and can potentially perform calculations in a computationally efficient manner. To accurately determine the electron-electron correlation energy and the total energy of a material, this research will perform computations that will use hybrid classical and quantum hardware and a fragmentation-based framework that integrates variational quantum eigen solver with post Hartree-Fock electronic structure methods like coupled cluster. Once the energy and its variation with strain is understood, fundamental mechanics studies focusing on mechanical properties, anharmonicity, stress-strain behavior, failure, surface adsorption, dynamic behavior under loading, and other phenomena will be performed. The knowledge generated looks to relate electron correlation effects to fundamental mechanics of this emerging class of materials. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.