A self-adaptive multilevel finite element method for the stationary Schrödinger equation in three space dimensions.

Please always quote using this URN: urn:nbn:de:0297-zib-1403
  • An error controlled finite elemente method (FEM) for solving stationary Schrödinger equations in three space dimensions is proposed. The method is based on an adaptive space discretization into tetrahedra and local polynomial basis functions of order $p=1$--$5$ defined on these tetrahedra. According to a local error estimator the triangulation is automatically adapted to the solution. Numerical results for standard problems appearing in vibrational motion and molecular structure calculations are presented and discussed. Relative precisions better than 1e-8 are obtained. For equilateral H$_3^{++}$ the adaptive FEM turns out to be superior to global basis set expansions in the literature. Our precise FEM results exclude in a definite manner the stability or metastability of equilateral H$_3^{++}$ in its groundstate.

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Author:Jörg Ackermann, Bodo Erdmann, Rainer Roitzsch
Document Type:ZIB-Report
Date of first Publication:1994/04/28
Series (Serial Number):ZIB-Report (SC-94-10)
Published in:Appeared in: J. Chem. Phys. 101 (9), 1994 pp. 7643-7650