768 citations · 8.4k across the 115 of their papers we have counts for
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Context-Driven Exploration of Complex Chemical Reaction Networks
Gregor N. Simm, Markus Reiher
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case o…
Generalized elimination of the global translation from explicitly correlated Gaussian functions
Andrea Muolo, Edit Mátyus, Markus Reiher
This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [Mol. Phys., 111 2086 (2013)] when the Schrödinger equation is solved…
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…
Self-Adaptive Tensor Network States with Multi-Site Correlators
Arseny Kovyrshin, Markus Reiher
We introduce the concept of self-adaptive tensor network states (SATNS) based on multi-site correlators. The SATNS ansatz gradually extends its variational space incorporating the…
Vibrational Density Matrix Renormalization Group
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the u…
Reliable estimation of prediction uncertainty for physico-chemical property models
Jonny Proppe, Markus Reiher
The predictions of parameteric property models and their uncertainties are sensitive to systematic errors such as inconsistent reference data, parametric model assumptions, or inad…