Siesta¶

Description¶

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab i nitio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of strictly localized basis set s 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.

Environment Modules¶

Run module spider siesta to find out what environment modules are available for this application.

Environment Variables¶

HPC_SIESTA_DIR - installation directory
HPC_SIESTA_BIN - executable directory

Additional Usage Information¶

A siesta binary with NETCDF support has been built as well and may be accessed as siesta-netcdf. In addition to the modules listed above, you will also need to load the netcdf module to use the version with netcdf support.

Citation¶

If you publish research that uses siesta you must cite it as follows:

J. Phys. Cond. Matt. 14, 2745 (2002)

Categories¶

chemistry