5 papers
ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces
Raphael F. Ligorio, Marco Antonio Barroca, Alan Duriez +1
Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling…
Computing band gaps of periodic materials via sample-based quantum diagonalization
Alan Duriez, Pamela C. Carvalho, Marco Antonio Barroca +7
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functiona…
Variational simulation of quantum phase transitions induced by boundary fields
Alan Duriez, Andreia Saguia, Marcelo S. Sarandy
The characterization of quantum phase transitions is a fundamental task for the understanding of quantum phases of matter, with a number of potential applications in quantum techno…
TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks
Pamela C. Carvalho, Federico Zipoli, Alan C. Duriez +5
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in…
Quantum battery supercharging via counter-diabatic dynamics
L. F. C. de Moraes, Alan C. Duriez, A. Saguia +2
We introduce a counter-diabatic approach for deriving Hamiltonians modeling superchargable quantum batteries (QBs). A necessary requirement for the supercharging process is the exi…