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Use of a fast Fourier transform (FFT) 3D time‐dependent Schrödinger equation solver in molecular electronic structure
Author(s) -
Ritchie Burke,
Weatherford Charles A.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<627::aid-qua9>3.0.co;2-x
Subject(s) - fast fourier transform , solver , schrödinger equation , fourier transform , operator (biology) , electronic structure , physics , chemistry , quantum mechanics , mathematics , algorithm , mathematical optimization , biochemistry , repressor , transcription factor , gene
An implicit split‐operator FFT algorithm for the numerical solution of the time‐dependent Schrödinger equation is implemented for the electronic structure of H 2 + and and H 2 . The covalent versus separated‐atoms behavior is described by two distinct steady states to which the imaginary‐time Schrödinger solution evolves for small or large internuclear distances, respectively. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 627–635, 1998