An accurate and efficient scheme for propagating the time dependent Schrödinger equation

• H. Tal-Ezer

  School of Mathematical Science, Tel Aviv University, Tel Aviv, Israel

• R. Kosloff

  Department of Physical Chemistry and the Fritz Haber Molecular Dynamics Research Center, The Hebrew University, Jerusalem, 91904 Israel

Abstract

A new propagation scheme for the time dependent Schrödinger equation is based on a Chebychev polynomial expansion of the evolution operator Û=exp(−iĤt). Combined with the Fourier method for calculating the Hamiltonian operation the scheme is not only extremely accurate but is up to six times more efficient than the presently used second order differencing propagation scheme.

Journal

• The Journal of Chemical Physics

  The Journal of Chemical Physics 81 (9), 3967-3971, 1984-11-01

  AIP Publishing

Keywords

• Physical and Theoretical Chemistry
• General Physics and Astronomy

Details

• CRID: 1361699996328757120
• NII Article ID: 30015682681
• DOI: 10.1063/1.448136
• ISSN: 10897690
• ISSN: 00219606
• ISSN: http://id.crossref.org/issn/10897690
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/81/9/3967/18950222/3967_1_online.pdf
• Data Source:
  • Crossref
  • CiNii Articles