Progresses in the MXAN fitting procedure

Kuniko Hayakawa; Keisuke Hatada; Stefano Della Longa; Paola D'Angelo; Maurizio Benfatto

doi:10.1063/1.2644444

Progresses in the MXAN fitting procedure

Kuniko Hayakawa^*, Keisuke Hatada, Stefano Della Longa, Paola D'Angelo, Maurizio Benfatto

^*Corresponding author for this work

Department of Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

14 Scopus citations

Abstract

Recently, a new method (MXAN) of extracting the local structural information available in the XANES spectra has been developed in the framework of the multiple scattering theory and successfully applied to the analysis of several system, both in solid and liquid state, In this paper we show the progress we have done in the MXAN procedure, in particular for what concerns the phenomenological broadening and the electronic charge fitting. We have also implemented parallelization on MXAN code by MPI library for both energy points and annealing for no-structure parameters. This approach reduce the computer time of a factor ≈ 10 (our cluster contains 14 nodes but the computer times scales with the number of nodes) and at the same time increase the accuracy of the method. The new version of the program will be discussed on the basis of several examples.

Original language	English
Title of host publication	X-RAY ABSORPTION FINE STRUCTURE - XAFS13
Subtitle of host publication	13th International Conference
Pages	111-113
Number of pages	3
DOIs	https://doi.org/10.1063/1.2644444
State	Published - 2007
Event	X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference - Stanford, CA, United States Duration: 2006/07/09 → 2006/07/14

Publication series

Name	AIP Conference Proceedings
Volume	882
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference
Country/Territory	United States
City	Stanford, CA
Period	2006/07/09 → 2006/07/14

Keywords

MXAN
X-ray absorption spectra
XANES

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1063/1.2644444

Cite this

@inproceedings{029ab3435b4d42bf8012885598d44258,

title = "Progresses in the MXAN fitting procedure",

abstract = "Recently, a new method (MXAN) of extracting the local structural information available in the XANES spectra has been developed in the framework of the multiple scattering theory and successfully applied to the analysis of several system, both in solid and liquid state, In this paper we show the progress we have done in the MXAN procedure, in particular for what concerns the phenomenological broadening and the electronic charge fitting. We have also implemented parallelization on MXAN code by MPI library for both energy points and annealing for no-structure parameters. This approach reduce the computer time of a factor ≈ 10 (our cluster contains 14 nodes but the computer times scales with the number of nodes) and at the same time increase the accuracy of the method. The new version of the program will be discussed on the basis of several examples.",

keywords = "MXAN, X-ray absorption spectra, XANES",

author = "Kuniko Hayakawa and Keisuke Hatada and {Della Longa}, Stefano and Paola D'Angelo and Maurizio Benfatto",

year = "2007",

doi = "10.1063/1.2644444",

language = "英語",

isbn = "0735403848",

series = "AIP Conference Proceedings",

pages = "111--113",

booktitle = "X-RAY ABSORPTION FINE STRUCTURE - XAFS13",

note = "X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference ; Conference date: 09-07-2006 Through 14-07-2006",

}

Hayakawa, K, Hatada, K, Della Longa, S, D'Angelo, P & Benfatto, M 2007, Progresses in the MXAN fitting procedure. in X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference. AIP Conference Proceedings, vol. 882, pp. 111-113, X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference, Stanford, CA, United States, 2006/07/09. https://doi.org/10.1063/1.2644444

TY - GEN

T1 - Progresses in the MXAN fitting procedure

AU - Hayakawa, Kuniko

AU - Hatada, Keisuke

AU - Della Longa, Stefano

AU - D'Angelo, Paola

AU - Benfatto, Maurizio

PY - 2007

Y1 - 2007

N2 - Recently, a new method (MXAN) of extracting the local structural information available in the XANES spectra has been developed in the framework of the multiple scattering theory and successfully applied to the analysis of several system, both in solid and liquid state, In this paper we show the progress we have done in the MXAN procedure, in particular for what concerns the phenomenological broadening and the electronic charge fitting. We have also implemented parallelization on MXAN code by MPI library for both energy points and annealing for no-structure parameters. This approach reduce the computer time of a factor ≈ 10 (our cluster contains 14 nodes but the computer times scales with the number of nodes) and at the same time increase the accuracy of the method. The new version of the program will be discussed on the basis of several examples.

AB - Recently, a new method (MXAN) of extracting the local structural information available in the XANES spectra has been developed in the framework of the multiple scattering theory and successfully applied to the analysis of several system, both in solid and liquid state, In this paper we show the progress we have done in the MXAN procedure, in particular for what concerns the phenomenological broadening and the electronic charge fitting. We have also implemented parallelization on MXAN code by MPI library for both energy points and annealing for no-structure parameters. This approach reduce the computer time of a factor ≈ 10 (our cluster contains 14 nodes but the computer times scales with the number of nodes) and at the same time increase the accuracy of the method. The new version of the program will be discussed on the basis of several examples.

KW - MXAN

KW - X-ray absorption spectra

KW - XANES

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U2 - 10.1063/1.2644444

DO - 10.1063/1.2644444

M3 - 会議への寄与

AN - SCOPUS:33947394413

SN - 0735403848

SN - 9780735403840

T3 - AIP Conference Proceedings

SP - 111

EP - 113

BT - X-RAY ABSORPTION FINE STRUCTURE - XAFS13

T2 - X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference

Y2 - 9 July 2006 through 14 July 2006

ER -

Progresses in the MXAN fitting procedure

Abstract

Publication series

Conference

Keywords

ASJC Scopus subject areas

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