DOI: 10.1002/wcms.28. Pseudopotentials and modelpotentials

10.1002/wcms.28

Crossref journal-article

Wiley

WIREs Computational Molecular Science (311)

Abstract

AbstractThe basic assumptions of quantum chemical ab initio valence‐only (VO) schemes, i.e., pseudopotential and modelpotential approaches, are briefly discussed. Both effective core potential schemes lead to a reduction of the computational effort for wavefunction‐based as well as density functional theory electronic structure calculations in comparison to corresponding all‐electron treatments and allow to include the most important relativistic contributions implicitly into formally nonrelativistic calculations by means of a suitable parameterization of the VO model Hamiltonian. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 200‐210 DOI: 10.1002/wcms.28This article is categorized under: Structure and Mechanism > Molecular Structures Electronic Structure Theory > Ab Initio Electronic Structure Methods

Bibliography

Cao, X., & Dolg, M. (2011). Pseudopotentials and modelpotentials. WIREs Computational Molecular Science, 1(2), 200â210. Portico.

Authors 2

Xiaoyan Cao (first)
Michael Dolg (additional)

References 53 Referenced 36

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{'key': 'e_1_2_7_3_45_2', 'first-page': '204107‐1', 'article-title': 'New model core potential for gold', 'volume': '130', 'author': 'Zheng T', 'year': '2009', 'journal-title': 'J Chem Phys'} / J Chem Phys / New model core potential for gold by Zheng T (2009)
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Dates

Type	When
Created	14 years, 2 months ago (June 28, 2011, 8:32 a.m.)
Deposited	1 year, 11 months ago (Sept. 6, 2023, 12:13 p.m.)
Indexed	1 year, 4 months ago (April 7, 2024, 9:36 p.m.)
Issued	14 years, 6 months ago (Feb. 18, 2011)
Published	14 years, 6 months ago (Feb. 18, 2011)
Published Online	14 years, 6 months ago (Feb. 18, 2011)
Published Print	14 years, 6 months ago (March 1, 2011)

Funders 0

None

BibTeX

@article{Cao_2011, title={Pseudopotentials and modelpotentials}, volume={1}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.28}, DOI={10.1002/wcms.28}, number={2}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Cao, Xiaoyan and Dolg, Michael}, year={2011}, month=feb, pages={200–210} }

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