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.
|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|
|Publication status||Published - 2001|
|Name||Lecture Notes in Computer Science|