63 citations · 138 across the 19 of their papers we have counts for
10 papers · 1 filter
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 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…
Linear Response Selected Configuration Interaction
Peter Reinholdt, Erik Kjellgren, Jacob Kongsted
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular respon…
Redundant parameter dependencies in truncated classic and quantum Linear Response and Equation of Motion theory
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems +3
Extracting molecular properties from a wave function can be done through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple m…
Critical Limitations in Quantum-Selected Configuration Interaction Methods
Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren +3
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the el…
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…
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…
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…
Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra
Marina Jansen, Peter Reinholdt, Erik D. Hedegård +1
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation ha…
Response properties of embedded molecules through the polarizable embedding model
Casper Steinmann, Peter Reinholdt, Morten Steen Nørby +2
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calcu…