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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…
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,…
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…
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…
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…
Non-Adiabatic Electronic and Vibrational Ring-Opening Dynamics resolved with Attosecond Core-Level Spectroscopy
S. Severino, K. M. Ziems, M. Reduzzi +5
Non-adiabatic dynamics and conical intersections play a central role in the chemistry of most polyatomic molecules, ranging from isomerization to heterocyclic ring opening and avoi…