216 citations · 316 across the 7 of their papers we have counts for
4 papers · 1 filter
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…
Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: simplified models of hydrogen chain and iron crystals
Kentaro Yamamoto, David Zsolt Manrique, Irfan Khan +2
Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we…
Momentum-Space Unitary Coupled Cluster and Translational Quantum Subspace Expansion for Periodic Systems on Quantum Computers
David Zsolt Manrique, Irfan T. Khan, Kentaro Yamamoto +2
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary…