Top Page > Browsing
transition probability calculation for metal cluster (rare metal)
Date: 2018/10/17 12:34
Name: Manabu Inukai   <inukai.manabu@nitech.ac.jp>

Dear OpenMX Developers

I know that OpenMX is favorable to metal cluster (including rare metal) calculation.
However, this code can not calculate transition probability (e.g. EXAFS).

If possible, developers can develop transition probability calculation, please.

Moreover,I want to know wave function data and making potentials
in order to calcuate <f(+ 1 electron)|r|i(core hole)> + spin orbit.

Best Regards,
Manabu Inukai
******************************************
Manabu Inukai
Nagoya Institute of Technology
Gokiso-cho, Showa-ku, Nagoya, Aichi, 466-8555 Japan
TEL:+81-(0)52-735-5188 FAX:+81-(0)52-735-7117
E-mail:inukai.manabu@nitech.ac.jp
******************************************
メンテ
Page: [1]

Re: transition probability calculation for metal cluster (rare metal) ( No.1 )
Date: 2018/10/17 13:38
Name: T. Ozaki

Hi,

> If possible, developers can develop transition probability calculation, please.
> Moreover,I want to know wave function data and making potentials
> in order to calculate <f(+ 1 electron)|r|i(core hole)> + spin orbit.

The functionality is now under development.
We are going to release the functionality in the next next release corresponding to Ver. 4.0,
while the functionality will not be included in the next release (Ver. 3.9).
The calculation of "<f(+ 1 electron)|r|i(core hole)> + spin orbit" will require you to
touch the deeper inside of the codes.

Regards,

TO


メンテ
Re: transition probability calculation for metal cluster (rare metal) ( No.2 )
Date: 2018/10/17 14:48
Name: Manabu Inukai  <inukai.manabu@nitech.ac.jp>

Dear Prof. T. Ozaki

Thank you for your quicly and polite reply.

> The functionality is now under development.
That's good news for me.

I'm looking forward to Ver.4.0 or later.

Best Regards,
Manabu Inukai
******************************************
Manabu Inukai
Nagoya Institute of Technology
Gokiso-cho, Showa-ku, Nagoya, Aichi, 466-8555 Japan
TEL:+81-(0)52-735-5188 FAX:+81-(0)52-735-7117
E-mail:inukai.manabu@nitech.ac.jp
******************************************
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie