17 citations · 91 across the 22 of their papers we have counts for
5 papers · 1 filter
Implementing QESEM's High-Accuracy Error Mitigation on a Quantum Computer: a Water Potential Energy Surface Study
Renato Olarte Hernandez, Emanuele Rossi, Sonia Coriani +5
Quantum error mitigation (QEM) is essential for extracting chemically accurate results from near-term quantum hardware. Many widely used QEM methods rely on uncontrolled heuristics…
Analytical Nuclear Gradients and Hessians on Quantum Hardware via Orbital-Optimized VQE with Error Mitigation
Renato Olarte Hernandez, Karl Michael Ziems, Erik Kjellgren +3
Nuclear gradients and Hessians are fundamental quantities in computational chemistry, essential for a wide range of applications including geometry optimization, vibrational spectr…
Perturbatively Corrected Linear Response Selected Configuration Interaction
Peter Reinholdt, Erik Kjellgren, Jacob Kongsted
Selected configuration interaction (SCI) methods have emerged as powerful, lower-cost alternatives to full configuration interaction (FCI) for ground- and excited-state energies. S…
Orbital-optimized spin-adapted multistate contracted VQE for excited states and properties on quantum hardware
Erik Rosendahl Kjellgren, Karl Michael Ziems, Peter Reinholdt +3
We introduce the orbital-optimized multistate contracted variational quantum eigensolver (oo-MC-VQE) method with spin-adapted operators for the computation of ground and excited st…
State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
Ernst Dennis Lægteskov Binau Larsson, Erik Kjellgren, Peter Reinholdt +1
Accurate modeling of surface catalytic processes often requires methods capable of describing strong correlation, charge transfer, and multiple closely lying electronic states. Whi…