Linear scaling DFT, Hartree-Fock, MP2 and coupled cluster theories

Gustavo Scuseria
Rice University
Chemistry

This presentation will address our efforts to develop reduced scaling electronic structure
methods including density functional, Hartree-Fock, second order perturbation theory (MP2),
and coupled cluster (CC) theory. We use local atomic orbitals represented by Gaussian
functions to construct the molecular wavefuntion. Our work encompasses algorithms
like FMM for the Coulomb problem and alternatives to the Hamiltonian diagonalization
(direct density matrix search) for the simpler independent particle models (DFT and HF).
For the more sophisticated wavefunction methods like MP2 and CC, our approach
involves local representations of the Hamiltonian and density matrices, which
afford numerical screening and neglect of insignificant contributions.
Benchmark calculations demonstrating these ideas will be discussed.


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