85 citations · 94 across the 7 of their papers we have counts for
7 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…
Classification of Transient Astronomical Object Light Curves Using LSTM Neural Networks
Guilherme Grancho D. Fernandes, Marco A. Barroca, Mateus dos Santos +1
This study presents a bidirectional Long Short-Term Memory (LSTM) neural network for classifying transient astronomical object light curves from the Photometric LSST Astronomical T…
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…
Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization
Marco Antonio Barroca, Tanvi Gujarati, Vidushi Sharma +6
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of mo…
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…
Exploration of Quantum Computing in Materials Discovery for Direct Air Capture Applications
Marco Antonio Barroca, Rodrigo Neumann Barros Ferreira, Mathias Steiner
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…