Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data-Reference-Cited by-同舟云学术

Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

Published:2019-01-28 Issue:8 Volume:123 Page:4767-4772
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Peccati Francesca¹²^ORCID,Laplaza Rubén¹³^ORCID,Contreras-García Julia¹^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, LCT, Sorbonne Université, CNRS, F 75005 Paris, France

2. Institut des Sciences du Calcul et des Données, ISCD, Sorbonne Université, F-75005 Paris, France

3. Departamento de Quı́mica Fı́sica and Instituto de Biocomputación y Fı́sica de Sistemas Complejos (BIFI), Universidad de Zaragoza, 50009 Zaragoza, Spain

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.8b10510

Reference22 articles.

1. The IPEA dilemma in CASPT2

2. A selected history of expectation bias in physics

3. Machine learning for molecular and materials science

4. How precise are measurements of unit-cell dimensions from single crystals?

5. Early Days of X-ray Crystallography

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