768 citations · 8.4k across the 115 of their papers we have counts for
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Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry
Thomas Weymuth, Markus Reiher
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, mo…
Transcorrelated Density Matrix Renormalization Group
Alberto Baiardi, Markus Reiher
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes…
Tailored Coupled Cluster Theory in Varying Correlation Regimes
Maximilian Mörchen, Leon Freitag, Markus Reiher
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wa…
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…
Molassembler: Molecular graph construction, modification and conformer generation for inorganic and organic molecules
Jan-Grimo Sobez, Markus Reiher
We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built fro…
Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centers
Andrea Muolo, Markus Reiher
A new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projecti…