COMP 99 |
| Although integration grids are often used in electronic structure programs, they are usually only applied to the pieces of a calculation where analytical integration is impossible or impractical (e.g., the integration of the exchange-correlation energy functional in Kohn-Sham density-functional theory). It is also possible, however, to integrate the entire energy functional using grids, but for this more demanding application it is important to have effective grids. (The effectiveness of a grid is related to the number of grid points required to achieve a given accuracy.) In this work we will introduce a novel adaptive grid suitable to be used in electronic structure calculations. This grid is adaptive and flexible enough to be used to integrate the exchange-correlation, coulomb and the whole energy. We will show some examples of the use of this grid like in solving the Poisson equation. Finally we will discuss the “effectiveness” of our grid. |
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |