Speaker
Laura Ratcliff
(CEA Grenoble)
Description
The fact that wavelets exhibit at the same time orthogonality and compact support makes them an ideal candidate basis set for O(N) calculations where one has to deal with localized quantities. We are currently implementing a new approach to O(N) DFT using Daubechies wavelets as an underlying basis set. The KS orbitals are expressed via an intermediate basis set which we call trace minimizing basis (TMB) and which adapts itself to its chemical environment. Therefore we can achieve excellent accuracy using only a very small number of these basis functions. In particular we can calculate energies and forces with an accuracy comparable to that of a reference standard DFT code with cubic scaling. We will present preliminary results demonstrating this accuracy for a variety of systems and also demonstrate the ability to reach large system sizes.
