[Published online Journal of Computer Chemistry, Japan Vol.19, 128-130, by J-STAGE]
<Title:> Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program
<Author(s):> Chinami TAKASHIMA, Junji SEINO, Hiromi NAKAI
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the infinite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element confirmed the accuracies and efficiencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one- and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.
<Keywords:> Relativistic effect, Infinite-order two-component theory, Local unitary transformation, Picture change, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0002/_article/-char/ja/
<Title:> Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program
<Author(s):> Chinami TAKASHIMA, Junji SEINO, Hiromi NAKAI
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the infinite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element confirmed the accuracies and efficiencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one- and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.
<Keywords:> Relativistic effect, Infinite-order two-component theory, Local unitary transformation, Picture change, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0002/_article/-char/ja/
