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McMaster University | Department of Chemistry

Event 

Title:
James Anderson Departmental Seminar
When:
15.06.2010
Where:
ABB 163 -
Category:
Seminars & Colloquia

Description

 

Novel Grid Based Approach to Solving the Electronic Schrödinger Equation

 

ABSTRACT

 

Few electronic structure methods are able to obtain the accuracy required to predict experiments (an error less than a milliHartree).  Computational techniques (usually using basis sets) for achieving this sort of error are, in general, computationally intractable except for the most trivial cases.  An alternative approach to this problem is to use grids instead of bases sets.  These approaches are often termed “basis set free” methods.  These approaches are considered anathema because of their reputation for exponential scaling.  However, results from Griebel and others in the mathematics literature show how one may construct accurate grids for performing cubature (multidimensional quadrature) with polynomial scaling.  Using these efficient grids for electronic-structure provides grid-based methods that scale polynomially while maintaining high accuracy.  In this talk I will present preliminary results to show the efficacy of the approach. 

 

DATE:            Wednesday, June 15, 2010                      

TIME:             1:30 p.m. - 2:30 pm

PLACE:           ABB 163

Venue

Venue:
ABB 163
Chemistry & Chemical Biology
McMaster Academic Planner