550 citations · 651 across the 9 of their papers we have counts for
9 papers
Quantum-Like Correlations from Local Hidden-Variable Theories Under Conservation Law
Alejandro J. Garza, Jonte R. Hance
The precision with which we can measure operators that do not commute with conserved quantities is limited by the need to preserve the associated global symmetries. We show how to…
Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers
Valentin Senicourt, James Brown, Alexandre Fleury +10
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, rel…
Optimizing Electronic Structure Simulations on a Trapped-ion Quantum Computer using Problem Decomposition
Yukio Kawashima, Erika Lloyd, Marc P. Coons +12
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application req…
Solvation Entropy Made Simple
Alejandro J. Garza
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energie…
Reaction Mechanism of the Selective Reduction of CO to CO by a Tetraaza [CoNH] Complex in the Presence of Protons
Alejandro J. Garza, Srimanta Pakhira, Alexis T. Bell +2
The tetraaza [CoNH] complex (\textbf{1}) is remarkable for its ability to selectively reduce CO to CO with 45\% Faradaic efficiency and a CO to H rat…
Predicting Band Gaps with Hybrid Density Functionals
Alejandro J. Garza, Gustavo E. Scuseria
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark se…
Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals
Alejandro J. Garza, Ana G. Sousa Alencar, Gustavo E. Scuseria
Singlet-paired coupled cluster doubles (CCD0) is a simplification of CCD that relinquishes a fraction of dynamic correlation in order to be able to describe static correlation. Com…
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
Alejandro J. Garza, Ireneusz W. Bulik, Ana G. Sousa Alencar +3
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static c…
On the equivalence of LIST and DIIS methods for convergence acceleration
Alejandro J. Garza, Gustavo E. Scuseria
Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We here demonstrate the mathematical equivalence between the r…