11 citations · 23 across the 10 of their papers we have counts for
7 papers · 1 filter
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
Phillip W. K. Jensen, Gustav Stausbøll Hedemark, Karl Michael Ziems +6
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we com…
The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach
Fabian Langkabel, Stefan Knecht, Jakob S. Kottmann
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly…
Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order -electron valence perturbation theory formulation for near-term quantum devices
Aaron Fitzpatrick, N. Walter Talarico, Roberto Di Remigio Eikås +1
We present a measurement-cost efficient implementation of Strongly-Contracted -Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the hear…
Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Dániel Nagy, Peter Reinholdt, Phillip W. K. Jensen +7
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparison…
Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht +2
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decre…
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick +6
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the…