768 citations · 8.4k across the 115 of their papers we have counts for
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Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
Adrian H. Mühlbach, Alain C. Vaucher, Markus Reiher
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemi…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler, Gregor N. Simm, Jonny Proppe +1
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of…
Real-time feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and…
An Efficient Matrix Product Operator Representation of the Quantum-Chemical Hamiltonian
Sebastian Keller, Michele Dolfi, Matthias Troyer +1
We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (…
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 correlated basis functions employed in semi-classical relativistic calculations. Such a condition i…