This report describes the work done in the one year Distributed
Computational Science and Engineering (dCSE) project aimed to
develop an ab initio Density Functional Theory code highly efficient
for calculation on metallic systems that allows simulation of 1000s
of atoms on high performance computing facilities with reasonable
cost. The code is developed on the existing open-source linear
scaling code CONQUEST. While the same linear scaling
properties associated to insulators and semiconductors cannot be
achieved for metallic systems due to the long range interactions in
the density, we maximise efficiency by using ScaLAPACK, compact
basis sets offered by CONQUEST and various methods for
reducing the number of required diagonalisations.

- Contents
- Introduction
- Kerker Preconditioning and Wave-dependent Metric

- Methfessel-Paxton Approximation to Step Function

- ScaLAPACK Performance Profiling
- -point Parallelisation

- Conclusion
- Acknowledgement
- Maths Results Used For Implementation of M-P Approximation
- Bibliography
- About this document ...

Lianheng Tong 2011-03-02