| Abstract |
The talk focuses on the issue of computing the ground state and
electron density distribution in nanomaterials. In the first half of the
talk an overview of the relevant Quantum Mechanics concepts is presented.
First, the Wave Function approach to the solution is outlined in its
simplest flavor, the Hartree-Fock method. The Density Functional Theory (DFT)
take on the problem is then introduced, and it serves as the starting
point to
the proposed approach, which relies on two time honored methods in
Mechanical Engineering: Finite Element, and model reduction. The resulting
algorithm implemented for simple 3D models has been solved within the
framework of TAO. Ongoing work is aimed at implemented a general parallel
domain decomposition approach that also considers more sophisticated DFT
formulations. |
