768 citations · 8.4k across the 115 of their papers we have counts for
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More quantum chemistry with fewer qubits
Jakob Günther, Alberto Baiardi, Markus Reiher +1
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid…
Quantum Computing for Molecular Biology
Alberto Baiardi, Matthias Christandl, Markus Reiher
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by thei…
Prospects of Quantum Computing for Molecular Sciences
Hongbin Liu, Guang Hao Low, Damian S. Steiger +3
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these proc…
Quantum computing enhanced computational catalysis
Vera von Burg, Guang Hao Low, Thomas Häner +4
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum co…
Hardware Efficient Quantum Algorithms for Vibrational Structure Calculations
Pauline J. Ollitrault, Alberto Baiardi, Markus Reiher +1
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational an…
Generalized Pauli constraints in small atoms
Christian Schilling, Murat Altunbulak, Stefan Knecht +5
The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthroug…