327 citations · 1.1k across the 25 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…
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…