28 citations · 155 across the 36 of their papers we have counts for
5 papers · 1 filter
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…
Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theory
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard…
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Xiang Yuan, Loic Halbert, Johann Pototschnig +4
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from…