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DOE OSTI2011

Density functional, density matrix functional, and the virial theorem

On the basis of the virial theorem for finite motion of interacting electrons in a static external field, it is shown that ground-state energy is determined evidently by the one-particle density matrix. The exact expression for ground-state energy is found and can be applied to various problems, in particular, in studying the electronic structure of atoms, molecules, and other bound complexes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Comment on ''Modifying the variational principle in the action-integral-functional derivation of time-dependent density-functional theory''

No abstract prepared.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Nyquist-Shannon sampling theorem applied to refinements of the atomic pair distribution function

We have systematically studied the optimal real-space sampling of atomic pair distribution (PDF) data by comparing refinement results from oversampled and resampled data. Based on nickel and a complex perovskite system, we show that not only is the optimal sampling bounded by the Nyquist interval described by the Nyquist-Shannon (NS) sampling theorem as expected, but near this sampling interval, the data points in the PDF are minimally correlated, which results in more reliable uncertainty estimates in the modeling. Surprisingly, we find that PDF refinements quickly become unstable for data on coarser grids. Although the Nyquist-Shannon sampling theorem is well known, it has not been applied to PDF refinements, despite the growing popularity of the PDF method and its adoption in a growing number of communities. Here, we give explicit expressions for the application of NS sampling theorem to the PDF case, and establish through modeling that it is working in practice, which lays the groundwork for this to become more widely adopted. This has implications for the speed and complexity of possible refinements that can be carried out many times faster than currently with no loss of information, and it establishes a theoretically sound limit on the amount of information contained in the PDF that will prevent over-parametrization during modeling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016