The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters-Reference-Cited by-同舟云学术

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The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters

Published:2018-10 Issue:10 Volume:137 Page:
ISSN:1432-881X
Container-title:Theoretical Chemistry Accounts
language:en
Short-container-title:Theor Chem Acc

Author:

Yen T. W.,Lai S. K.

Funder

Ministry of Science and Technology

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry

Link

http://link.springer.com/article/10.1007/s00214-018-2334-9/fulltext.html

Reference59 articles.

1. Coey M, Sanvito S (2004) Phys World 17:33

2. Raghavachari K, Binkley J (1987) J Chem Phys 87:2191

3. Pan L, Rao BK, Gupta AK, Das GP, Ayyub P (2003) J Chem Phys 119:7705

4. Li ZY, Sheng W, Ning ZY, Zhang ZH, Yang ZQ, Guo H (2009) Phys Rev B 80:115429

5. Afshar M, Babaei M, Kordbacheh AH (2014) J Theor Appl Phys 8:103

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1. Neutral gold clusters studied by the isothermal Brownian‐type molecular dynamics and metadynamics molecular dynamics simulations;Journal of Computational Chemistry;2020-12-18

2. Enantiomeric Transitions in the Chiral Cluster Au15 Studied by a Reaction Coordinate Deduced from Molecular Dynamics Simulations;The Journal of Physical Chemistry A;2020-09-28

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