Interactions between large molecules pose a puzzle for reference quantum mechanical methods

Quantum-mechanical methods are used for understanding molecular interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been sh...

Full description

Saved in:
Bibliographic Details
Published in:Nat Commun
Main Authors: Al-Hamdani, Yasmine S., Nagy, Péter R., Zen, Andrea, Barton, Dennis, Kállay, Mihály, Brandenburg, Jan Gerit, Tkatchenko, Alexandre
Format: Artigo
Language:Inglês
Published: Nature Publishing Group UK 2021
Subjects:
Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC8225865/
https://ncbi.nlm.nih.gov/pubmed/34168142
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-021-24119-3
Tags: Add Tag
No Tags, Be the first to tag this record!

Similar Items