768 citations · 8.4k across the 115 of their papers we have counts for
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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner +4
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routin…
Excited-state DMRG made simple with FEAST
Alberto Baiardi, Anna K. Kelemen, Markus Reiher
We introduce DMRG[FEAST], a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG) algorithm. Our approach applies th…
Tensor Network States for Vibrational Spectroscopy
Nina Glaser, Alberto Baiardi, Markus Reiher
This review elaborates on the foundation, the advantages, and the prospects of tensor network representations for quantum states in vibrational spectroscopy. The focus is on the re…
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
Miguel Steiner, Markus Reiher
Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the f…
Quantum Proton Effects from Density Matrix Renormalization Group Calculations
Robin Feldmann, Andrea Muolo, Alberto Baiardi +1
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schrödin…
Molecule-specific Uncertainty Quantification in Quantum Chemical Studies
Markus Reiher
Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting poin…