TY - JOUR

T1 - Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function

AU - Nakatsuji, H.

AU - Nakashima, H.

AU - Kurokawa, Y.

AU - Ishikawa, A.

PY - 2007/12/12

Y1 - 2007/12/12

N2 - A local Schrödinger equation (LSE) method is proposed for solving the Schrödinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10-5 Hartree in total energy. The potential energy curves of H2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.

AB - A local Schrödinger equation (LSE) method is proposed for solving the Schrödinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10-5 Hartree in total energy. The potential energy curves of H2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.

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U2 - 10.1103/PhysRevLett.99.240402

DO - 10.1103/PhysRevLett.99.240402

M3 - Article

AN - SCOPUS:37249011326

VL - 99

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 24

M1 - 240402

ER -