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

Categories¶

chemistry