Applying Density-Functional Theory to Large Molecules: Theoretical and Computational Development

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With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division, Professor Yang will develop theoretical and computational methods for computing the electronic structure of large molecules based on density functional theory. He will extend recent progress along the following two directions: (1) The direct calculation of electron density without using molecular orbitals will be undertaken by a newly developed "divide and conquer" algorithm. This method divides the molecule into subsystems and determines the total electron density and energy as the sum of all subsystem contributions. It is, in addition, well-suited for parallel computation. Effort will be made to implement the theory on massively parallel computers, with each processor handling one subsystem. (2) A more efficient way of implementing the solution of the Kohn-Sham density functional equations will be developed by making use of a local projection method. %%% The new algorithms which will be developed in this project will enhance the predictive power of density functional theory and will make possible theoretical studies of complex chemical and biological phenomena that are otherwise impossible by conventional methods.