Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

In the Projector Augmented Wave (PAW) method developed by Blöchl (1994), a PAW data file is needed for each element, taking the role of the pseudopotential file used with the norm-conserving or ultrasoft formalisms. In this paper, we review methods for generating PAW data files and for evaluating their accuracy, transferability, and numerical efficiency in simulations of bulk solids.We have dev...

Real-space grid implementation of the projector augmented wave method

Compressing Aviation Data in XML Format

Design, operations and maintenance activities in aviation involve analysis of variety of aviation data. This data is typically in disparate formats making it difficult to use with different software packages. Use of a self-describing and extensible standard called XML provides a solution to this interoperability problem. XML provides a standardized language for describing the contents of an inf...

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...

XEMBL: distributing EMBL data in XML format

UNLABELLED Data in the EMBL Nucleotide Sequence Database is traditionally available in a flat file format that has a number of known shortcomings. With XML rapidly emerging as a standard data exchange format that can address some problems of flat file formats by defining data structure and syntax, there is now a demand to distribute EMBL data in an XML format. XEMBL is a service tool that emplo...