Abstract

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.

Date

January 12, 2024

Authors

Rosa Di Felice, Anna Krylov, Itay Hen, Amir Kalev, Marco Fornari, Marco Buongiorno Nardelli

Issue

DOE-USC-19432

Publisher

Univ. of Southern California, Los Angeles, CA (United States)