### Abstract

Original language | English |
---|---|

Title of host publication | Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I |

Editors | V.N. Alexandrov, xx et al., B.A. Juliano, R.S. Renner, C.J. Kenneth Tan |

Place of Publication | Berlin |

Publisher | Springer |

Pages | 541-550 |

ISBN (Print) | 3-540-42232-3 |

DOIs | |

Publication status | Published - 2001 |

### Publication series

Name | Lecture Notes in Computer Science |
---|---|

Volume | 2073 |

ISSN (Print) | 0302-9743 |

### Fingerprint

### Cite this

*Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I*(pp. 541-550). (Lecture Notes in Computer Science; Vol. 2073). Berlin: Springer. https://doi.org/10.1007/3-540-45545-0_63

}

*Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I.*Lecture Notes in Computer Science, vol. 2073, Springer, Berlin, pp. 541-550. https://doi.org/10.1007/3-540-45545-0_63

**Interpolating wavelets in Kohn-Sham electronic structure calculations.** / Markvoort, Albert. J.; Pino, R.; Hilbers, P.A.J.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

TY - GEN

T1 - Interpolating wavelets in Kohn-Sham electronic structure calculations

AU - Markvoort, Albert. J.

AU - Pino, R.

AU - Hilbers, P.A.J.

PY - 2001

Y1 - 2001

N2 - In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.

AB - In many biology, chemistry and physics applications quantum mechanics is used to study material and process properties. The methods applied are however expensive in terms of computational as well as memory requirements and scale poorly. In this work we describe an alternative method based on wavelets with better scaling properties. We show how the Kohn-Sham equations, both spin polarized and spin unpolarized, are solved and give a description of pseudopotentials and a preconditioned conjugate gradient method to solve the Hartree potential and the Schrödinger equation. Example calculations for small molecules are given to show the validity of the method.

U2 - 10.1007/3-540-45545-0_63

DO - 10.1007/3-540-45545-0_63

M3 - Conference contribution

SN - 3-540-42232-3

T3 - Lecture Notes in Computer Science

SP - 541

EP - 550

BT - Computational Science - ICCS2001 (Proceedings International Conference, San Francisco CA, USA, May 28-30, 2001), Part I

A2 - Alexandrov, V.N.

A2 - et al., xx

A2 - Juliano, B.A.

A2 - Renner, R.S.

A2 - Kenneth Tan, C.J.

PB - Springer

CY - Berlin

ER -