366 citations · 1.5k across the 29 of their papers we have counts for
6 papers · 1 filter
A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
Aaron Fitzpatrick, Anton Nykänen, N. Walter Talarico +4
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficie…
The Bonsai algorithm: grow your own fermion-to-qubit mapping
Aaron Miller, Zoltán Zimborás, Stefan Knecht +2
Fermion-to-qubit mappings are used to represent fermionic modes on quantum computers, an essential first step in many quantum algorithms for electronic structure calculations. In t…
Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy
A. Tichai, S. Knecht, A. T. Kruppa +5
We propose a novel many-body framework combining the density matrix renormalization group (DMRG) with the valence-space (VS) formulation of the in-medium similarity renormalization…
Quantum network medicine: rethinking medicine with network science and quantum algorithms
Sabrina Maniscalco, Elsi-Mari Borrelli, Daniel Cavalcanti +14
Scientific and technological advances in medicine and systems biology have unequivocally shown that health and disease must be viewed in the context of the interplay among multiple…
Quantum correlations in molecules: from quantum resourcing to chemical bonding
Lexin Ding, Stefan Knecht, Zoltán Zimborás +1
The second quantum revolution is all about exploiting the quantum nature of atoms and molecules to execute quantum information processing tasks. To support this growing endeavor an…
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen +1
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches t…