Improved Solvers for Density Functional Theory

Rick Muller, Rich Lehoucq

Objective

• Eigenvectors in DFT are the orbitals that determine bonding properties of materials.
• DFT is largely bound by the computation of the eigenproblem.
• We are seeking faster eigensolvers…

Dynamical systems & iterative solution

• Identify the equivalence between Car-Parrinello solution to iterative eigenproblem and a preconditioned eigenproblem.
• More rigorous C-P approach without fictitious mass, yielding fewer iterations and faster convergence.

FEM's for DFT

• Develop partition of unity approach that uses FEM’s to complete the existing basis sets of DFT methods
• Collaboration with Pask, LLNL
• Working on high-quality FEM methods for radial atomic solvers and robust methods for the sparse generalized eigenproblem that results

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