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   -> Volume 2, Issue 2


Papers on ''Wavelets and Quantum Chemistry'' available.
 
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Patrick Fischer, Universite de Paris-Dauphine - CEREMADE
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PostPosted: Mon Jan 25, 1993 1:46 pm    
Subject: Papers on ''Wavelets and Quantum Chemistry'' available.
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Papers on "Wavelets and Quantum Chemistry" available.

The following papers are availables:

Patrick FISCHER (1,2) and Mireille DEFRANCESCHI (2)
1 - Universite de Paris-Dauphine - CEREMADE
2 - CEA - CE-Saclay, DSM / DRECAM / SRSIM

"Looking at Atomic Orbitals through Fourier and Wavelet Transforms."
Accepted by Intern. J. Quant. Chem.

Abstract:
Solutions of Hartree-Fock equations expressed as Gaussian functions are studied
in various spaces: position, momentum, and position-momentum spaces. The use
of the wavelet transform allows one to visualize position and momentum
characteristics of atomic orbitals on the same drawing. A complementary
viewpoint is then obtained on top of usual position and momentum
representations. Applications to Gaussian "atomic" orbitals modeled as
one-dimensional functions are performed.

Patrick FISCHER (1,2) and Mireille DEFRANCESCHI (2)
1 - Universite de Paris-Dauphine - CEREMADE
2 - CEA - CE-Saclay, DSM / DRECAM / SRSIM

"Iterative Process for Hartree-Fock Equations thanks to a Wavelet Transform."
Submitted for publication.

Abstract:
A continuous wavelet transform is used to define an iterative scheme to solve
Hartree-Fock equations. For the sake of simplicity, the case of the hydrogen
atom is treated only in a one-dimensional space. Starting with a gaussian
function, the first iterate is analytically performed and is compared with
the exact solution in a three-dimansional space, the Slater function.
The various functions are drawn and commentated in position-momentum
representations.


Printed copies can be requested from:
fischer@frsac11.bitnet
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