SIESTA

SIESTA is a program for ab initio electronic structure and molecular dynamics of solids and molecules.

SIESTA applies DFT hamiltonians (LDA, GGA) to strictly localized numerical basis sets and non-local pseudopotentials to obtain electronic structures. From these it can compute solid properties (band structure, DOS, k-space sampling, dielectric polarisation, phonons), perform Born-Oppenheimer molecular dynamics (NVT and NPT), and, in recent versions, Van der Waals potentials and ballistic electron transport properties (TranSIESTA).

SIESTA 3.2 benchmark at collserola

Actual speed-up (green) and ideal speed-up (blue) vs. number of cores for the conjugated gradient optimisation of a hydrogen atom in solid silicon using the SIESTA methodology.