366 citations · 1.5k across the 29 of their papers we have counts for
29 papers
Quantum Information-Assisted Complete Active Space Optimization (QICAS)
Lexin Ding, Stefan Knecht, Christian Schilling
Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum informa…
Towards quantum-enabled cell-centric therapeutics
Saugata Basu, Jannis Born, Aritra Bose +30
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future qua…
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…