The transferability limits of static benchmarks-Reference-Cited by-同舟云学术

The transferability limits of static benchmarks

Published:2022 Issue:24 Volume:24 Page:14692-14698
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Weymuth Thomas¹^ORCID,Reiher Markus¹^ORCID

Affiliation:

1. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland

Abstract

Since the errors of quantum chemical methods can strongly vary across chemical space, the transferability of traditional benchmarks is limited. This can be overcome by quantifying the uncertainty of quantum chemical results in a system-focused way.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01725C

Reference31 articles.

1. Error Assessment of Computational Models in Chemistry

2. K.Lejaeghere , in Uncertainty Quantification in Multiscale Materials Modeling , ed. Y. Wang and D. L. McDowell , Elsevier Series in Mechanics of Advanced Materials, Elsevier , Duxford, UK , 2020 , pp. 41–76

3. J. B.Rommel , From Prescriptive to Predictive: an Interdisciplinary Perspective on the Future of Computational Chemistry, 2021, arXiv:2103.02933 [physics.chem-ph]

4. Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures;The Journal of Physical Chemistry A;2024-03-14

2. Modeling Environment Effects on Heavy-Element Compounds;Comprehensive Computational Chemistry;2024

3. Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities;The Journal of Physical Chemistry A;2023-12-15

4. A step toward density benchmarking—The energy-relevant “mean field error”;The Journal of Chemical Physics;2023-11-28

5. Model selection in atomistic simulation;The Journal of Chemical Physics;2023-04-04