Orbital-free density functional theory implementation with the projector augmented-wave method

Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, th...

Time-dependent density-functional theory in the projector augmented-wave method.

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weakne...

Real-space grid implementation of the projector augmented wave method

Orbital-corrected orbital-free density functional theory.

A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to furthe...

Orbital-free tensor density functional theory.

We propose a family of time-dependent orbital-free density-based theories that go beyond the usual current-density description of electrons or other particles. The theories deal with physical quantities that characterize the one-particle density matrix and consequently the kinetics of the particles. We analyze the first two theories in the family. The "lowest-order" theory is quantum hydrodynam...