768 citations · 8.4k across the 115 of their papers we have counts for
115 papers
Complete Active Space Iterative Coupled Cluster Theory
Robin Feldmann, Max Mörchen, Jakub Lang +2
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (C…
More quantum chemistry with fewer qubits
Jakob Günther, Alberto Baiardi, Markus Reiher +1
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid…
Navigating chemical reaction space with a steering wheel
Miguel Steiner, Markus Reiher
Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so…
Flexible DMRG-based framework for anharmonic vibrational calculations
Nina Glaser, Alberto Baiardi, Markus Reiher
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensi…
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates
Katja-Sophia Csizi, Markus Reiher
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the e…
CoRe Optimizer: An All-in-One Solution for Machine Learning
Marco Eckhoff, Markus Reiher
The optimization algorithm and its hyperparameters can significantly affect the training speed and resulting model accuracy in machine learning applications. The wish list for an i…