Fragment approach to constrained density functional theory calculations using Daubechies wavelets

Fragment approach to constrained density functional theory calculations using Daubechies wavelets.

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal ...

Daubechies wavelets for linear scaling density functional theory.

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daub...

Daubechies wavelets as a basis set for density functional pseudopotential calculations.

Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free soft...

Wavelets in all-electron density-functional calculations

We have developed an all-electron density-functional ~AE-DF! program using the Mexican hat wavelet. The AE-DF program is applied to the ab initio all-electron calculations of small molecules as prototype systems, and the construction scheme of multiresolution support spheres is used to optimize the computational efficiency. Convergences are systematically demonstrated as a function of the numbe...

Constrained density functional theory.