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: [email protected]
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