11 citations · 23 across the 10 of their papers we have counts for
11 papers
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We…
AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applications
Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević +4
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise,…
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
Phillip W. K. Jensen, Gustav Stausbøll Hedemark, Karl Michael Ziems +6
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we com…
The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach
Fabian Langkabel, Stefan Knecht, Jakob S. Kottmann
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly…
Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order -electron valence perturbation theory formulation for near-term quantum devices
Aaron Fitzpatrick, N. Walter Talarico, Roberto Di Remigio Eikås +1
We present a measurement-cost efficient implementation of Strongly-Contracted -Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the hear…
ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli +3
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate pre…
Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Dániel Nagy, Peter Reinholdt, Phillip W. K. Jensen +7
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparison…
Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht +2
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decre…
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…
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals
Anton Nykänen, Aaron Miller, Walter Talarico +11
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approa…