768 citations · 8.4k across the 115 of their papers we have counts for
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Universal QM/MM Approaches for General Nanoscale Applications
Katja-Sophia Csizi, Markus Reiher
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with…
The Transferability Limits of Static Benchmarks
Thomas Weymuth, Markus Reiher
Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. F…
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…
The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
Alberto Baiardi, Markus Reiher
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very differ…
Large-scale quantum-dynamics with matrix product states
Alberto Baiardi, Markus Reiher
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experim…
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…