12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone
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Finite Element Calculations for Molecules with multiple Coulomb Centers

Presented by Prof. Moritz BRAUN on 15 Jul 2011 from 09:00 to 09:30
Type: Oral Presentation
Session: Theoretical
Track: Track G - Theoretical and Computational Physics

Content

<p>Efficient and reliable methods to solve effective three dimensional Schroedinger equations are an important ingredient for both density functional as well as Hartree Fock methods used to calculate the properties of molecules and solids. In order to judge the accuracy of popular methods such as using Gaussian basis functions or smooth pseudo potentials it is desirable to use a method that promises to be less basis dependent. Such a method is the finite element method, where the convergence of the wave functions and eigen values can be systemically improved. In combination with using a product ansatz of a function f(r) satisfying the cusp conditions at all nuclei and a smooth function phi(r) for the wave function this provides a method to calculate all electron wave functions. The efficiency of this approach in practice depends crucially on finding a finite element grid which provides enough points where needed but does not “waste “ points where not required. In this contribution results obtained for simple molecules via two and three dimensional calculations are given.In addition the finite element calculations are discussed in some detail.

Level (Hons, MSc, PhD, other)?

other

Consider for a student award (Yes / No)?

No

Short Paper

Yes

Place

Location:
Room: Acro5


Primary authors

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