Response to Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”-Reference-Cited by-同舟云学术

Response to Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

Published:2022-08-05 Issue:6606 Volume:377 Page:
ISSN:0036-8075
Container-title:Science
language:en
Short-container-title:Science

Author:

Kirkpatrick James¹^ORCID,McMorrow Brendan¹^ORCID,Turban David H. P.¹^ORCID,Gaunt Alexander L.¹^ORCID,Spencer James S.¹,Matthews Alexander G. D. G.¹,Obika Annette¹,Thiry Louis²,Fortunato Meire¹,Pfau David¹,Román Castellanos Lara¹^ORCID,Petersen Stig¹^ORCID,Nelson Alexander W. R.¹,Kohli Pushmeet¹,Mori-Sánchez Paula³,Hassabis Demis¹^ORCID,Cohen Aron J.¹^ORCID

Affiliation:

1. DeepMind, 6 Pancras Square, London N1C 4AG, UK.

2. Département d’informatique, ENS, CNRS, PSL University, Paris, France.

3. Departamento de Química and IFIMAC, UAM, 28049 Madrid, Spain.

Abstract

Gerasimov et al . claim that the ability of DM21 to respect fractional charge (FC) and fractional spin (FS) conditions outside of the training set has not been demonstrated in our paper. This is based on (i) asserting that the training set has a ~50% overlap with our bond-breaking benchmark (BBB) and (ii) questioning the validity and accuracy of our other generalization examples. We disagree with their analysis and believe that the points raised are either incorrect or not relevant to the main conclusions of the paper and to the assessment of general quality of DM21.

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

Reference6 articles.

1. Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

2. Pushing the frontiers of density functionals by solving the fractional electron problem

3. The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

4. Challenges for Density Functional Theory

5. Insights into Current Limitations of Density Functional Theory

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