Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals-Reference-Cited by-同舟云学术

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

Published:2013-03-01 Issue:3 Volume:9 Page:1631-1640
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Janthon Patanachai¹²³⁴,Kozlov Sergey M.¹,Viñes Francesc¹,Limtrakul Jumras²³⁴,Illas Francesc¹

Affiliation:

1. Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, 08028, Barcelona, Spain

2. Department of Chemistry and Center of Nanotechnology, Kasetsart University, Bangkok 10900, Thailand

3. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand

4. NANOTEC Center for the Design of Nanoscale Materials for Green Nanotechnology Kasetsart University, Bangkok 10900, Thailand

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3010326

Reference96 articles.

1. Density functional theory for transition metals and transition metal chemistry

2. Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

3. Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

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