Marco Antonio Barroca

Abstract Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of most relevant chemical processes is, however, unfeasible. Quantum computing offers a pathway for predicting energies of correlated electronic systems with localized interactions.

Abstract A key objective of computational solid-state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if correlations are not properly accounted for. Here, we report a sample-based quantum diagonalization workflow for simulating electronic states of periodic materials and for predicting their band gaps.