Describing fermionic systems with attractive interactions, such as superconductors and atomic nuclei, beyond the mean-field level remains a central challenge. In this work, we investigate the performa...

Occupation-Space Variational Quantum Optimization (OS-VQO) is introduced as a new framework for quantum electronic structure calculations in which the quantum variational object is an occupation state...

The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selectio...

Donostia Natural Orbital Functional Software. Contribute to DoNOF/DoNOFsw development by creating an account on GitHub.

Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-

The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selectio...

Slater determinants underpin most electronic structure methods, but orbital-based approaches often struggle to describe strong correlation efficiently. Geminal-based theories, by contrast, naturally c...

In this work, we explore the use of the one-particle reduced density matrix (1RDM) to streamline energy measurements of chemical systems on quantum computers, particularly within the variational quant...

Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologi

YouTube video by Donostia International Physics Center

Direct-dynamics simulations monitor atomic nuclei trajectories during chemical reactions, where chemical bonds are broken and new ones are formed. While they provide valuable information about the ong...

Donostia Natural Orbital Functional Software. Contribute to DoNOF/DoNOFsw development by creating an account on GitHub.