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Developing a Parallel Blochl Code


EMSL Project ID
1918

Abstract

This project will develop a massively parallel version of Bloch's PAW method. PAW is an all-electron method that combines the adaptability of linear augmented plane wave methods with the computational advatages of Car-Parrinello methods. The advantage of PAW over other pseuopotential plane-wave methods lies in the accuracy with which first-row transition metal elements can be treated.M. Valiev has already developed a serial PAW code, and he is working with E.J. Bylaska to develop a massively parallel version of it.

Project Details

Project type
Exploratory Research
Start Date
2000-02-14
End Date
2000-03-06
Status
Closed

Team

Principal Investigator

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory