Presentation Information
[24a-12F-4]ab initio Calculations for the Slater-Condon parameters
〇Jun Inagaki1 (1.Non-Affiliated)
Keywords:
First Principle Calculation,Slater-Condon parameters,Wannier function
We are developing the calculation method to obtain the Slater-Condon parameters (SCP) from the results of Density Functional Theory (DFT). The improvement for the values of the Slater-Condon parameters obtained by means of ab initio is one of the important subjects remained on the society of spectra simulation. We developed the method to yield the radial part solution from calculation results of DFT e.g. Maximally Localized Wannier function (MLWF)[1][2]. In this report, we present the comparison of our method and Cowan’s code suites [3] in terms of process and results.
[1] Jun Inagaki, The 82nd JSAP Autumn Meeting (2021)
[2] Jun Inagaki, The 83rd JSAP Autumn Meeting (2022)
[3] Robert D. Cowan, “RCN36K.F”, (1993)
[1] Jun Inagaki, The 82nd JSAP Autumn Meeting (2021)
[2] Jun Inagaki, The 83rd JSAP Autumn Meeting (2022)
[3] Robert D. Cowan, “RCN36K.F”, (1993)