17 citations · 92 across the 23 of their papers we have counts for
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Self-consistent Quantum Linear Response with a Polarizable Embedding environment
Peter Reinholdt, Erik Rosendahl Kjellgren, Karl Michael Ziems +3
Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and…
Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers
Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P. A. Sauer +2
The promise of quantum computing to circumvent the exponential scaling of quantum chemistry has sparked a race to develop chemistry algorithms for quantum architecture. However, mo…
Divergences in classical and quantum linear response and equation of motion formulations
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems +3
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. D…
Reduced density matrix formulation of quantum linear response
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren +3
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With…
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…
Subspace methods for the simulation of molecular response properties on a quantum computer
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg +4
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type me…
Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
Juliane H. Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa. Jensen +1
In this paper benchmark results are presented on the calculation of vertical electronic excitation energies using a long-range second-order polarisation propagator approximation (S…