Wavelets for electronic structure calculations

Wavelets for electronic structure calculations

In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, with the aim of developing a novel approach for Density Functional Theory (DFT) calculations based on Daubechies wavelets. Rather than simply building a DFT code from scratch, the objective of this three-years project was to test the potential benefit of a new formalism in the context of electronic structure...

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Article history: Available online 30 December 2010

Relativistic electronic-structure calculations for molecules

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Spectral density functionals for electronic structure calculations

We introduce a spectral density-functional theory which can be used to compute energetics and spectra of real strongly correlated materials using methods, algorithms, and computer programs of the electronic structure theory of solids. The approach considers the total free energy of a system as a functional of a local electronic Green function which is probed in the region of interest. Since we ...

Direct Minimization for Ensemble Electronic Structure Calculations