Siesta

Introduction

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. The efficiency of SIESTA efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.

The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has received more than 6000 citations so far.

Web Page

Official web site

Versions

3.2-pl-5

Flavours

1

Architecture

x86_64

Group
module load site-local
Build Details

Compiled with:

Usage
module load development siesta/3.2-pl-5/1
Example Job Scripts

None yet.

Status

This version does not work.

2

Architecture

x86_64

Group
module load site-local

3

Architecture

x86_64

Group
module load site-local-development
Build Details

Compiled with:

Usage
module load development siesta/3.2-pl-5/1
Example Job Scripts

None yet.

Status

Untested.