Publications (61)
Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
Adrian H. Mühlbach, Alain C. Vaucher, Markus Reiher
Entanglement Measures for Single- and Multi-Reference Correlation Effects
Katharina Boguslawski, PaweÅ Tecmer, Ãrs Legeza +1
Error Assessment of Computational Models in Chemistry
Gregor N. Simm, Jonny Proppe, Markus Reiher
Relativistic Kinetic-Balance Condition for Explicitly Correlated Basis Functions
Benjamin Simmen, Edit Mátyus, Markus Reiher
Construction of CASCI-type wave functions for very large active spaces
Katharina Boguslawski, Konrad H. Marti, Markus Reiher
Heuristics-Guided Exploration of Reaction Mechanisms
Maike Bergeler, Gregor N. Simm, Jonny Proppe +1
Hydrogen-Activation Mechanism of [Fe] Hydrogenase Revealed by Multi-Scale Modeling
Arndt Robert Finkelmann, Hans Martin Senn, Markus Reiher
Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds
Matthieu Mottet, Pawel Tecmer, Katharina Boguslawski +2
Elucidating Reaction Mechanisms on Quantum Computers
Markus Reiher, Nathan Wiebe, Krysta M Svore +2
Accurate ab initio spin densities
Katharina Boguslawski, Konrad H. Marti, Ãrs Legeza +1
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Yingjin Ma, Stefan Knecht, Sebastian Keller +1
Complete-Graph Tensor Network States: A New Fermionic Wave Function Ansatz for Molecules
Konrad H Marti, Bela Bauer, Markus Reiher +2
The Delicate Balance of Static and Dynamic Electron Correlation
Christopher J. Stein, Vera von Burg, Markus Reiher
Vibrational Density Matrix Renormalization Group
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Statistical Analysis of Semiclassical Dispersion Corrections
Thomas Weymuth, Jonny Proppe, Markus Reiher
Spin-adapted Matrix Product States and Operators
Sebastian Keller, Markus Reiher
Quantum System Partitioning at the Single-Particle Level
Adrian H. Mühlbach, Markus Reiher
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Alain C. Vaucher, Markus Reiher
Spin in Density-Functional Theory
Christoph R. Jacob, Markus Reiher
Semiempirical Molecular Orbital Models based on the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Alain C. Vaucher, Markus Reiher
Reliable estimation of prediction uncertainty for physico-chemical property models
Jonny Proppe, Markus Reiher
Determining Factors for the Accuracy of DMRG in Chemistry
Sebastian F. Keller, Markus Reiher
Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design
Thomas Weymuth, Markus Reiher
A nonorthogonal state-interaction approach for matrix product state wave functions
Stefan Knecht, Sebastian Keller, Jochen Autschbach +1
Systematic Error Estimation for Chemical Reaction Energies
Gregor N. Simm, Markus Reiher
Mechanism Deduction from Noisy Chemical Reaction Networks
Jonny Proppe, Markus Reiher
Mode-Tracking Based Stationary-Point Optimization
Maike Bergeler, Carmen Herrmann, Markus Reiher
Real-time Quantum Chemistry
Moritz P. Haag, Markus Reiher
Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Markus Reiher
Molecular propensity as a driver for explorative reactivity studies
Alain C. Vaucher, Markus Reiher
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
Tensor Network States with Three-Site Correlators
Arseny Kovyrshin, Markus Reiher
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
Alberto Baiardi, Christopher J. Stein, Vincenzo Barone +1
Local Relativistic Exact Decoupling
Daoling Peng, Markus Reiher
Real-time feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3
Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
Pawel Tecmer, Katharina Boguslawski, Ors Legeza +1
Context-Driven Exploration of Complex Chemical Reaction Networks
Gregor N. Simm, Markus Reiher
An Efficient Matrix Product Operator Representation of the Quantum-Chemical Hamiltonian
Sebastian Keller, Michele Dolfi, Matthias Troyer +1
Automated Selection of Active Orbital Spaces
Christopher J. Stein, Markus Reiher
Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts
Thomas Weymuth, Markus Reiher
Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations
Andrea Muolo, Edit Mátyus, Markus Reiher
Four-Component Density Matrix Renormalization Group
Stefan Knecht, Ors Legeza, Markus Reiher
Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation
Erik Donovan Hedegård, Stefan Knecht, Jesper Skau Kielberg +2
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie +3
Integrated Reaction Path Processing from Sampled Structure Sequences
Michael A. Heuer, Alain C. Vaucher, Moritz P. Haag +1
Orbital entanglement in bond-formation processes
Katharina Boguslawski, Pawel Tecmer, Gergely Barcza +2
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes
Gregor N. Simm, Markus Reiher
Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group
Leon Freitag, Stefan Knecht, Celestino Angeli +1
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Daoling Peng, Nils Middendorf, Florian Weigend +1
Generalized Pauli constraints in small atoms
Christian Schilling, Murat Altunbulak, Stefan Knecht +5
Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
Self-Adaptive Tensor Network States with Multi-Site Correlators
Arseny Kovyrshin, Markus Reiher
Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
Christopher J. Stein, Markus Reiher
The Polarizable Embedding Density Matrix Renormalization Group Method
Erik D. Hedegård, Markus Reiher
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Tamara Husch, Leon Freitag, Markus Reiher
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Thomas Weymuth, Erik P. A. Couzijn, Peter Chen +1
Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory
Benjamin Simmen, Edit Matyus, Markus Reiher
Generalized elimination of the global translation from explicitly correlated Gaussian functions
Andrea Muolo, Edit Mátyus, Markus Reiher