Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties Article Swipe

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Computation Quantum computer Quantum Computer science Electronic structure Computational science Statistical physics Theoretical computer science Physics Algorithm Quantum mechanics

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

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.2172/2281191 · OA: W4392894806

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.