New computational method demonstrates improved accuracy and lower computational cost for calculating molecular properties

A recent research article demonstrates usefulness of the separable resolution-of-the-identity (RI) approach while investigating its accuracy and limitations
graphic showing molecules and a bar chart
Graphic provided by A. Delesma

A thorough investigation of the accuracy, precision, and limitations of new theoretical methods is essential to demonstrate their overall usefulness. The aim is to improve performance and reduce computational cost when calculating molecular properties, especially as these theoretical methods complement otherwise time consuming and expensive experiments. One common objective in computational research is to benchmark the implementation of new features and improvements against reference methods and calculations to verify their correctness and test their performance.

In a recent paper, researchers from the CEST group evaluated the accuracy of the novel separableresolution-of-the-identity (RI) approach for calculating atomization and quasiparticle energies of selected molecular systems.

portrait of man standing in front of a wall
CEST researcher A. Delesma

CEST researchers Francisco Delesma and Patrick Rinke have worked together with collaborators from Dresden University of Technology on the implementation, validation, and benchmarking of the separable RI approach. Their research article published in the Journal of Chemical Physics demonstrates excellent accuracy of their new implementation for two benchmark sets of organic molecules. The results and implementation presented by Delesma et al. are the foundation for further work on speeding up the computational methods so that larger and more complex molecules and materials can be investigated in the future.

The research article was published in the Journal of Chemical Physics under DOI:10.1063/5.0184406.

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