COMP 355 |
| Since quantum mechanics has been shown to accurately describe chemical systems, finding accurate solutions to the many-body Schrödinger equation is a priority in modern theoretical chemistry. Successful wavefunction methods that are commonly used include the Hartree-Fock (HF), many-body perturbation theory (MP), configuration interaction (CI), and coupled-cluster (CC) methods. The most accurate (and the most costly) of these methods is “full configuration interaction”. Full CI is prohibitively expensive, growing as the number of electrons factorial, and consequently can only be performed on merely the smallest of molecules. (Thus, for example, a Full CI calculation on the Neon atom takes more than 100,000 times longer than a similar calculation on the Beryllium atom.) This poster will discuss how the Schrödinger equation can be solved using a grid-based method; such methods are termed “basis-set free”. Grid-based methods have been seen as anathemas given their reputation of factorial scaling. However, using recent advances in mathematics, one may build accurate grids for performing multidimensional integrals with polynomial scaling. This poster will present these methods for constructing grids and use them to accurately solve the Schrödinger equation for small molecules. In this poster I will provide a broad overview of the method and techniques being developed and show convergence results for the grids. |
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Chemical Computing Group Excellence Award
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Ballroom Foyer, Poster
Division of Computers in Chemistry |