Metal CONQUEST

Lianheng Tong

2 $^{\textrm{nd}}$ March 2011

Abstract:

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.