An algorithm to solve the two-dimensional Schrodinger equation based on the finite-element method is proposed. In our scheme, the molecular Hamiltonian with any arbitrary internal coordinate system can be solved as easily as with the Cartesian coordinate system. The efficient computer program based
A two-dimensional multilevel adaptive finite element method for the time-independent Schrödinger equation
✍ Scribed by J. Ackermann; R. Roitzsch
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 767 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The subject of this study is a multilevel 2D finite element method (FEM) based on a local error estimator and self-adaptive grid refinement as a universal tool for solving stationary Schriidinger eigenvalue problems. Numerical results for standard problems appearing in vibrational motion and molecular electronic structure calculations are given and discussed. Results of relative precision IO-* are obtained. For the linear Hz+ 3 system the adaptive FEM turns out to be superior to global basis set expansions in the literature.
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## Abstract The solution of the two‐dimensional time‐independent Schrödinger equation is considered by partial discretization. The discretized problem is treated as an ordinary differential equation problem and solved numerically by asymptotically symplectic methods. The problem is then transformed
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