Quantum Computing for Computational Chemistry and Materials Science
PIANO NAZIONALE DI RIPRESA E RESILIENZA (PNRR)
Missione 4 “Istruzione e Ricerca” - Componente C2
Investimento 1.1, “Fondo per il Programma Nazionale di Ricerca e Progetti di Rilevante Interesse Nazionale (PRIN)”
Codice progetto: 2022W9W423
CUP: xxx
Contributo MUR per Ricerca: xxx
Cofinanziamento Ateneo/Ente: xxx
Partners
- Università degli Studi dell’AQUILA (Coordinatore), Responsabile: Leonardo Guidoni
- Università degli Studi di PADOVA, Responsabile: CORNI Stefano
- Consiglio Nazionale delle Ricerche, DIFELICE Rosa
Brief description and main objectives
In recent years, quantum technologies have rapidly evolved, promising transformative impacts in fields such as security, networks, sensing, and simulation. Among the earliest applications has been the simulation of chemical systems and materials using Quantum Processing Units (QPUs). Current devices belong to the Noisy Intermediate-Scale Quantum (NISQ) era and, despite their limitations, have provided opportunities to explore quantum approaches to computational chemistry.
This project brought together Italian researchers å strong expertise in quantum chemistry and electronic structure theory to develop methods for quantum simulations of molecules and materials. The research activities were organized around two main directions: the design of compact, highly correlated wavefunctions implemented through shallow quantum circuits suitable for NISQ devices; the integration of quantum computing with traditional methods to compute electronic excitations and molecular properties.
The project benefited from national infrastructures such as the Quantum Computing & Simulation Center at the University of Padova and the CINECA high-performance computing center, as well as international collaborations with the University of Southern California. One important outcome of the project was the strengthening of an Italian research community in quantum computational chemistry, contributing to preparing academic and industrial sectors for the adoption of emerging quantum technologies.
Main results and publications
To be completed.
