Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties
Univ. of California, Los Angeles, CA (United States), Rosa Di Felice, Basic Energy Sciences (BES) USDOE Office of Science (SC), Anna I. Krylov, Itay Hen, Amir Kalev, Marco Fornari, Marco Buongiorno Nardelli · 2024
We aim at exploring the potential of quantum computation to solve practical problems that are currently targeted by “traditional” high performance computing (HPC). Along the way, we will develop theoretical frameworks and algorithmic strategies. We propose computational research activities that will advance the application of quantum computers to selected materials/molecular properties: (1) Band structure of solids; (2) Molecular electronic/vibronic properties; (3) Free energies and phase transitions.