Quanty4RIXS:  a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using  Quanty

Patric Zimmermann; Robert J. Green; Maurits W. Haverkort; Frank M. F. De Groot

doi:10.1107/S1600577518004058

Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty

Patric Zimmermann, Robert J. Green, Maurits W. Haverkort, Frank M. F. De Groot

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

Abstract

Some initial instructions for the Quanty4RIXS program written in MATLAB® are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

Original language	English
Pages (from-to)	899-905
Journal	Journal of Synchrotron Radiation
Volume	25
Issue number	3
DOIs	https://doi.org/10.1107/S1600577518004058
Publication status	Published - 1 May 2018

Keywords

Quanty
RIXS
RIXS-MCD
crystal field
CFT

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title = "Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty",

abstract = "Some initial instructions for the Quanty4RIXS program written in MATLAB{\textregistered} are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.",

keywords = "Quanty, RIXS, RIXS-MCD, crystal field, CFT",

author = "Patric Zimmermann and Green, \{Robert J.\} and Haverkort, \{Maurits W.\} and \{De Groot\}, \{Frank M. F.\}",

year = "2018",

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doi = "10.1107/S1600577518004058",

language = "English",

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journal = "Journal of Synchrotron Radiation",

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publisher = "International Union of Crystallography",

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TY - JOUR

T1 - Quanty4RIXS

T2 - a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty

AU - Zimmermann, Patric

AU - Green, Robert J.

AU - Haverkort, Maurits W.

AU - De Groot, Frank M. F.

PY - 2018/5/1

Y1 - 2018/5/1

N2 - Some initial instructions for the Quanty4RIXS program written in MATLAB® are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

AB - Some initial instructions for the Quanty4RIXS program written in MATLAB® are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

KW - Quanty

KW - RIXS

KW - RIXS-MCD

KW - crystal field

KW - CFT

U2 - 10.1107/S1600577518004058

DO - 10.1107/S1600577518004058

M3 - Article

SN - 0909-0495

VL - 25

SP - 899

EP - 905

JO - Journal of Synchrotron Radiation

JF - Journal of Synchrotron Radiation

IS - 3

ER -

Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty

Abstract

Keywords

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