TY - JOUR
T1 - A fourier method solution for the time dependent Schrödinger equation as a tool in molecular dynamics
AU - Kosloff, D.
AU - Kosloff, R.
N1 - Funding Information:
This work was supported by the Bat-Sheva Foundation. The Fritz Haber Research Center is supported by the Minerva Gesellschaft fiir die Forschung, GmbH, Munich, FRG. The authors wish to thank M. Cohen for help on the analytic solution of the two-dimensional Kepler problem and 0. Viner for computational help and J. Kadmon for editing.
PY - 1983/10
Y1 - 1983/10
N2 - A new method is presented for the solution of the time dependent Schrödinger equation in its application to physical and chemical molecular phenomena. The method is based on discretizing space and time on a grid, and using the Fourier method to produce both spatial derivatives, and second order differencing for time derivatives. The method conserves norm and energy, and preserves quantum mechanical commutation relations. One- and two-dimensional examples, where a comparison to analytic results is possible, are investigated.
AB - A new method is presented for the solution of the time dependent Schrödinger equation in its application to physical and chemical molecular phenomena. The method is based on discretizing space and time on a grid, and using the Fourier method to produce both spatial derivatives, and second order differencing for time derivatives. The method conserves norm and energy, and preserves quantum mechanical commutation relations. One- and two-dimensional examples, where a comparison to analytic results is possible, are investigated.
UR - http://www.scopus.com/inward/record.url?scp=0342702498&partnerID=8YFLogxK
U2 - 10.1016/0021-9991(83)90015-3
DO - 10.1016/0021-9991(83)90015-3
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AN - SCOPUS:0342702498
SN - 0021-9991
VL - 52
SP - 35
EP - 53
JO - Journal of Computational Physics
JF - Journal of Computational Physics
IS - 1
ER -