Linear-scaling density functional theory using the projector augmented wave method

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...

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...

Comparison of the Projector Augmented-Wave, Pseudopotential, and Linearized Augmented-Plane-Wave Formalisms for Density-Functional Calculations of Solids

The projector augmented-wave ~PAW! method was developed by Blöchl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wa...

Real-space grid implementation of the projector augmented wave method

Density Functional Theory with a Linearized Augmented Plane Wave Basis

The forumulation of quantum mechanics in the early half of the twentith century gave the foundation for understanding the interactions between electrons and nuceli. However when an interacting system composed of many particles is considered the use of quantum mechanics is cumbersome. Very quickly the calculations are intractable by hand and even with the invention of computers these systems can...