10 citations · 46 across the 27 of their papers we have counts for
12 papers · 1 filter
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…
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
Cost-effective scalable quantum error mitigation for tiled Ansätze
Oskar Graulund Lentz Rasmussen, Erik Kjellgren, Peter Reinholdt +4
We introduce a cost-effective quantum error mitigation technique that builds upon the recent Ansatz-based gate and readout error mitigation method (M0). The technique, tiled M0, le…
Quantum error mitigation using energy sampling and extrapolation enhanced Clifford data regression
Zhongqi Zhao, Erik Rosendahl Kjellgren, Sonia Coriani +3
Error mitigation is essential for the practical implementation of quantum algorithms on noisy intermediate-scale quantum (NISQ) devices. This work explores and extends Clifford Dat…
Tracking photophysical relaxation in spiropyran with simulated time-resolved X-ray absorption spectroscopy
Lina Fransén, Benjamin Roux, Sonia Coriani +2
Spiropyran is a prototype photoswitch that undergoes photoinduced ring-opening via C-O bond fission. The quantum yield for this photochemical reaction is low, with photophysical re…
Reduced density matrix and cumulant approximations of quantum linear response
Theo Juncker von Buchwald, Erik Rosendahl Kjellgren, Jacob Kongsted +3
Linear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version,…