English

Any order imaginary time propagation method for solving the Schrodinger equation

Materials Science 2009-11-13 v1 Strongly Correlated Electrons

Abstract

The eigenvalue-function pair of the 3D Schr\"odinger equation can be efficiently computed by use of high order, imaginary time propagators. Due to the diffusion character of the kinetic energy operator in imaginary time, algorithms developed so far are at most fourth-order. In this work, we show that for a grid based algorithm, imaginary time propagation of any even order can be devised on the basis of multi-product splitting. The effectiveness of these algorithms, up to the 12th^{\rm th} order, is demonstrated by computing all 120 eigenstates of a model C60_{60} molecule to very high precisions. The algorithms are particularly useful when implemented on parallel computer architectures.

Keywords

Cite

@article{arxiv.0809.3739,
  title  = {Any order imaginary time propagation method for solving the Schrodinger equation},
  author = {Siu A. Chin and S. Janecek and E. Krotscheck},
  journal= {arXiv preprint arXiv:0809.3739},
  year   = {2009}
}

Comments

8 pages, 3 figures

R2 v1 2026-06-21T11:22:52.417Z