768 citations · 8.4k across the 115 of their papers we have counts for
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Quantum System Partitioning at the Single-Particle Level
Adrian H. Mühlbach, Markus Reiher
We discuss the partitioning of a quantum system by subsystem separation through unitary block-diagonalization (SSUB) applied to a Fock operator. Our separation can be formulated in…
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions an…
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that…
Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations
Andrea Muolo, Edit Mátyus, Markus Reiher
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum…
Semiempirical Molecular Orbital Models based on the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Alain C. Vaucher, Markus Reiher
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by ra…
Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Markus Reiher
Many modern semiempirical molecular orbital models are built on the neglect of diatomic differential overlap (NDDO) approximation. An in-depth understanding of this approximation i…