64 citations · 93 across the 11 of their papers we have counts for
11 papers
Automated near-term quantum algorithm discovery for molecular ground states
Fabian Finger, Frederic Rapp, Pranav Kalidindi +10
Designing quantum algorithms is a complex and counterintuitive task, making it an ideal candidate for AI-driven algorithm discovery. To this end, we employ the Hive, an AI platform…
Quantum simulation of actinide chemistry: towards scalable algorithms on trapped ion quantum computers
Kesha Sorathia, Cono Di Paola, Gabriel Greene-Diniz +9
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many dif…
Quantum State Preparation Of Multiconfigurational States For Quantum Chemistry
Gabriel Greene-Diniz, Georgia Prokopiou, David Zsolt Manrique +1
The ability to prepare states for quantum chemistry is a promising feature of quantum computers, and efficient techniques for chemical state preparation is an active area of resear…
Measuring Correlation and Entanglement between Molecular Orbitals on a Trapped-Ion Quantum Computer
Gabriel Greene-Diniz, Chris N. Self, Michal Krompiec +4
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing…
Quantum Computed Green's Functions using a Cumulant Expansion of the Lanczos Method
Gabriel Greene-Diniz, David Zsolt Manrique, Kentaro Yamamoto +5
In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic…
Calculating the Single-Particle Many-body Green's Functions via the Quantum Singular Value Transform Algorithm
Alexis Ralli, Gabriel Greene-Diniz, David Muñoz Ramo +1
The Quantum Singular Value Transformation (QSVT) is a technique that provides a unified framework for describing many of the quantum algorithms discovered to date. We implement a n…
Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing
Gabriel Greene-Diniz, David Zsolt Manrique, Wassil Sennane +7
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, espe…
Quantum Computational Quantification of Protein-Ligand Interactions
Josh John Mellor Kirsopp, Cono Di Paola, David Zsolt Manrique +7
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Mat…
Generalized unitary coupled cluster excitations for multireference molecular states optimized by the Variational Quantum Eigensolver
Gabriel Greene-Diniz, David Muñoz Ramo
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetrie…
First principles calculations of band offsets at heterovalent -Ge/InAlAs interfaces
G. Greene-Diniz, M. Grüning
First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) InAlAs. The s…
First principles modeling of defects in the Al_2O_3/In_0.53Ga_0.47As system
Gabriel Greene-Diniz, Kelin J. Kuhn, Paul K. Hurley +1
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point def…