Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application toCu2-Reference-Cited by-同舟云学术

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Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application toCu2

Published:1983-11-15 Issue:10 Volume:28 Page:5536-5548
ISSN:0163-1829
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Painter G. S.,Averill F. W.

Publisher

American Physical Society (APS)

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.28.5536/fulltext

Reference55 articles.

1. A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

2. A systematic preparation of new contracted Gaussian-type orbital sets. VIII.MINI-1 andMIDI-1 sets for Ga through Cd

3. Bonding between transition metal atoms. Ab initio effective potential calculations of Cu2

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3. Convergence properties of the Harris density functional and the self-consistent atom fragment approximation;Physical Review B;2006-06-29

4. Electronic structures and spectroscopic properties of dimers Cu2, Ag2, and Au2 calculated by density functional theory;Journal of Molecular Structure: THEOCHEM;2002-03

5. Relativistic extension of the Troullier-Martins scheme: Accurate pseudopotentials for transition-metal elements;Physical Review B;2001-03-13

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