Free iterative-complement-interaction calculations of the hydrogen molecule
Yusaku Kurokawa,1Hiroyuki Nakashima,1and Hiroshi Nakatsuji1,2
Received 26 June 2005; published 13 December 2005
The free iterative-complement-interactionICImethod based on the scaled Schrödinger equation proposedpreviously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in ananalytical expansion form. All the variables were determined with the variational principle by calculating thenecessary integrals analytically. The initial wave function and the scaling function were changes to see theeffects on the convergence speed of the ICI calculations. The free ICI wave functions that were generatedautomatically were different from the existing wave functions, and this difference was shown to be physicallyimportant. The best wave function reported in this paper seems to be the best worldwide in the literature fromthe variational point of view. The quality of the wave function was examined by calculating the nuclear andelectron cusps.
https://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/39832/1/PhysRevA_72_062502.pdf
No comments:
Post a Comment