Foresight Institute [About the Foresight Institute]
[Index of Foresight Conferences]
1997 Foresight Conference [Index of Abstracts]

Effectiveness Analysis of the Overlap Matrix Calculation used in LCAO Method

V.A. Novikov*

Belarusian State University of Informatics and Radioelectronics
P. Browka 6, Minsk 220027, Belarus
This is an abstract for a poster to be presented at the Fifth Foresight Conference on Molecular Nanotechnology. There will be a link from here to the full article when it is available on the web.
A comparative analysis of the overlap matrix evaluation results obtained within LCAO, from one side, by using the standard Slater type atomic orbital basis set and, from the other hand, by using the new numerical method with given accuracy for each matrix element has been made. It was shown that, accounting for approximately the same calculation CPU times, the new method provides much more accurate results. Moreover, it is impossible to reach the calculation accuracy of 0.0001 % using the standard method due to the huge number of basis functions. The calculation time using the new numerical method with the mentioned above accuracy is only of 0.1 second.

*Corresponding Address:
V.A. Novikov, Belarusian State University of Informatics and Radioelectronics, P. Browka 6, Minsk 220027, Belarus, submitted by Andrew Filonov, email:
| Index of Abstracts | Conference Home Page | Index of Foresight Institute Conferences |
| About the Foresight Institute | Foresight Institute Home Page |

Foresight materials on the Web are ©1986-1997 Foresight Institute. All rights reserved.
Last updated 18August97. The URL of this document is:
Send requests for information about Foresight Institute activities and membership to
Send comments and questions about material on this web site and reports of errors to