Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

I. Bakó, A. Stirling, A. P. Seitsonen, I. Mayer

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.

Original languageEnglish
Pages (from-to)97-101
Number of pages5
JournalChemical Physics Letters
Volume563
DOIs
Publication statusPublished - Mar 20 2013

Fingerprint

plane waves
Atoms
atoms
Molecular orbitals
Discrete Fourier transforms
molecular orbitals
valence

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis. / Bakó, I.; Stirling, A.; Seitsonen, A. P.; Mayer, I.

In: Chemical Physics Letters, Vol. 563, 20.03.2013, p. 97-101.

Research output: Contribution to journalArticle

@article{edc0b6335fb6477aa8b6948b2169a4a4,
title = "Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis",
abstract = "Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.",
author = "I. Bak{\'o} and A. Stirling and Seitsonen, {A. P.} and I. Mayer",
year = "2013",
month = "3",
day = "20",
doi = "10.1016/j.cplett.2013.01.059",
language = "English",
volume = "563",
pages = "97--101",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

AU - Bakó, I.

AU - Stirling, A.

AU - Seitsonen, A. P.

AU - Mayer, I.

PY - 2013/3/20

Y1 - 2013/3/20

N2 - Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.

AB - Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.

UR - http://www.scopus.com/inward/record.url?scp=84874931671&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84874931671&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2013.01.059

DO - 10.1016/j.cplett.2013.01.059

M3 - Article

AN - SCOPUS:84874931671

VL - 563

SP - 97

EP - 101

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -