17 citations · 46 across the 6 of their papers we have counts for
6 papers
Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
Juliane H. Fuglsbjerg, Peter Reinholdt, Erik Kjellgren +4
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra pr…
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…
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…
Which options exist for NISQ-friendly linear response formulations?
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt +4
Linear response (LR) theory is a powerful tool in classic quantum chemistry crucial to understanding photo-induced processes in chemistry and biology. However, performing simulatio…
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
Phillip W. K. Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt +4
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quant…
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…