✦ LIBER ✦

Use of a fast Fourier transform (FFT) 3D time-dependent Schrödinger equation solver in molecular electronic structure

✍ Scribed by Burke Ritchie; Charles A. Weatherford

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 349 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<627::aid-qua9>3.0.co;2-x

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✦ Synopsis

An implicit split-operator FFT algorithm for the numerical solution of the time-dependent Schrodinger equation is implemented for the electronic structure of Ḧq and and H . The covalent versus separated-atoms behavior is described by two 2 2 distinct steady states to which the imaginary-time Schrodinger solution evolves for small ör large internuclear distances, respectively.