Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 2, Issue 1, Pages 65-72Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633603000380
Keywords
Schrodinger equation; weylets; rovibrational spectroscopy
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A customizable, orthonormal basis for solving the multidimensional Schrodinger equation is constructed using modified Wilson-Daubechies wavelets, and a simple phase space truncation scheme. Unprecedented numerical efficiency is achieved, enabling a ten-dimensional direct calculation of nearly 600 eigenvalues to be performed. Higher dimensionalities are possible using more sophisticated linear algebra techniques. The new approach is ideally suited to rovibrational spectroscopy applications, but can be used in any context where elliptic partial differential equations are involved.
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