Scaled Density Functional Theory Correlation Functionals†

Scaled density functional theory correlation functionals.

We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J. Phys. Chem. A 2006, 110, 396], and its justification...

Scaling dynamical correlation energy from density functional theory correlation functionals.

The scaling of dynamical correlation energy in molecules obtained by the correlation functionals of density functional theory (DFT) is examined. The approach taken is very similar to the scaled external correlation method of Brown and Truhlar but is based on the observation that DFT correlation functionals, especially the LYP, appear to represent the dynamical portion of the correlation energy ...

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals

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Libxc: A library of exchange and correlation functionals for density functional theory

Density Functional Theory and f-electron systems: relativity and exchange-correlation functionals

Density Functional Theory (DFT) based calculations constitute an increasingly important part of materials investigations in chemistry and physics. The wide use is a testament to the efficiency of DFT calculations to give sufficiently accurate information for large classes of systems. However, for materials containing heavier elements, specifically elements with f-electrons, the accuracy goes do...