Related Experiment Video
Updated: Apr 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Determining factors for the accuracy of DMRG in chemistry
Sebastian F Keller1, Markus Reiher2
1ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
Abstract:
The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical nature, pitfalls that can affect the accuracy of DMRG energies need to be circumvented. Here, after a brief introduction into this quantum chemical method, we discuss criteria that determine the accuracy of DMRG calculations.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
08:0915N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
Published on: April 19, 2021
Related Concept Videos
Propagation of Uncertainty from Systematic Error
Data Validation
Key parameters for method validation include: