Theoretical study of electronic and atomic structures of (MnO)n

Hiori Kino; Lucas K. Wagner; Lubos Mitas

doi:10.1166/jctn.2009.1318

Theoretical study of electronic and atomic structures of (MnO)_n

Hiori Kino, Lucas K. Wagner, Lubos Mitas

Research output: Contribution to journal › Article › peer-review

Abstract

We calculate the electronic and atomic structure of (MnO)_n (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functional. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.

Original language	English (US)
Pages (from-to)	2583-2588
Number of pages	6
Journal	Journal of Computational and Theoretical Nanoscience
Volume	6
Issue number	12
DOIs	https://doi.org/10.1166/jctn.2009.1318
State	Published - Dec 2009
Externally published	Yes

Keywords

Binding energy
Diffusion monte-carlo method
Mno clusters
Spin moment

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Computational Mathematics
Electrical and Electronic Engineering

Online availability

10.1166/jctn.2009.1318

Library availability

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Cite this

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title = "Theoretical study of electronic and atomic structures of (MnO)n",

abstract = "We calculate the electronic and atomic structure of (MnO)n (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functional. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.",

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AU - Wagner, Lucas K.

AU - Mitas, Lubos

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N2 - We calculate the electronic and atomic structure of (MnO)n (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functional. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.

AB - We calculate the electronic and atomic structure of (MnO)n (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functional. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.

KW - Binding energy

KW - Diffusion monte-carlo method

KW - Mno clusters

KW - Spin moment

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