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[20p-C202-4] Evaluation for the Coulomb repulsions through Wannier Functions with Selected Columns of the Density Matrix method
Keywords:RIXS, First Principle Calculation, SCDM Wannier Function
Ab initio theory to evaluate Crystal Field Splitting Energy for Octahedral system, so called 10Dq and Slater Integrals are studied through Wannier Functions (WF) with Selected Columns of the Density Matrix (SCDM) method [1]. On the site of experiment, people are employing adjusted values which obtained from atomic calculations i.e., Cowan’s code. Such numerical calculations are differed from experimental results considerably. Specifically, Slater Integrals and 10Dq are often reduced to fit for. As the possible cause, we focused on the orientation of orbitals in the real space. In this report, we present the scheme to evaluate such Coulomb repulsions through oriented WF with SCDM method.
[1] Anil Damle, Lin Lin, Lexing Ying, J. Comput. Phys., 334 (2017) 1-15
[1] Anil Damle, Lin Lin, Lexing Ying, J. Comput. Phys., 334 (2017) 1-15