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Haptic Quantum Chemistry

Latest Preprints

An Efficient Matrix Product Operator Representation of the Quantum-Chemical Hamiltonian

Sebastian Keller, Michele Dolfi, Matthias Troyer, Markus Reiher. We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix...
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Heuristics-Guided Exploration of Reaction Mechanisms

Maike Bergeler, Gregor Simm, Jonny Proppe, Markus Reiher. For the investigation of chemical reaction networks, the efficient and accurate...
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Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions

Benjamin Simmen, Edit Mátyus, Markus Reiher. This paper presents the derivation of a kinetic-balance condition for explicitly...
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Sequential decoupling of negative-energy states in Douglas-Kroll-Hess theory

Markus Reiher. Here, we review the historical development, current status, and...
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