SIESTA (computer program): Difference between revisions

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'''SIESTA''' ('''Spanish Initiative for Electronic Simulations with Thousands of Atoms''') is an original method and a software implementation for performing [[electronic structure]] calculations and [[ab initio]] [[molecular dynamics]] simulations of [[molecules]] and solids.

Starting in the Spring of 2016, with the 4.0 version, SIESTA is released under the terms of the [[GPL]] open-source license. Source packages and access to the development versions can be obtained from the [https://launchpad.net/siesta new development and distribution platform].

It uses a [[density functional theory]] code that predicts the physical properties of a collection of [[atom]]s.

== Features ==

ItsSIESTA main characteristics are:

* It uses the standard Kohn-Sham selfconsistent density[[Density functional theory|density functiona]]<nowiki/>l method in the [[Local-density approximation|local density]] (LDA-LSD) and generalized gradient (GGA) approximations, as well as in a non local functional that includes [[van der Waals interactions]] (VDW-DF).

* It uses norm-conserving pseudopotentials in their fully nonlocal (Kleinman-Bylander) form.

* It uses [[Atomic orbital|atomic orbitals]] as a basis set, allowing unlimited multiple-zeta and angular momenta, polarization and off-site orbitals. The radial shape of every orbital is numerical and any shape can be used and provided by the user, with the only condition that it has to be of finite support, i.e., it has to be strictly zero beyond a user-provided distance from the corresponding nucleus. Finite-support basis sets are the key for calculating the Hamiltonian and overlap matrices in O(N) operations.

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* Stress tensor.

* Electric dipole moment.

* Atomic, orbital and bond populations ([[Mulliken population analysis|Mulliken]]).

* Electron density.

And also (though not all options are compatible):

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* Ballistic electron transport under non-equilibrium (through TranSIESTA)

== Strengths of SIESTA ==

Properties that can be predicted using the code include [[Kohn–Sham equations|Kohn–Sham]] band-structures, electron density, and [[Mulliken population analysis|Mulliken]] populations.

SIESTA is an open source code with quality and functionalities comparable to or higher than other similar codes on the market. Its main strengths are:

# '''Flexible code''' in accuracy

# It can tackle '''computationally demanding systems'''  (systems currently out of the reach of plane-wave codes)

# '''High efficient''' parallelization

# '''Professional support and warranty''' (www.simune.eu)

== Applications ==

Since its implementation, SIESTA has been applied to studya thelarge structurevariety of systems including surfaces, dynamicsadsorbates, andnanotubes, electronicnanoclusters, propertiesbiological ofmolecules, largeamorphous biomoleculessemiconductors, andferroelectric bimolecularfilms, low-dimensional metals, assembliesetc.<ref>Mashaghi A et al. Hydration strongly affects the molecular and electronic structure of membrane phospholipids J. Chem. Phys. 136, 114709 (2012) [http://scitation.aip.org/content/aip/journal/jcp/136/11/10.1063/1.3694280]</ref><ref>Mashaghi A et al. Interfacial Water Facilitates Energy Transfer by Inducing Extended Vibrations in Membrane Lipids, J. Phys. Chem. B, 2012, 116 (22), pp 6455–6460 [http://pubs.acs.org/doi/abs/10.1021/jp302478a]</ref><ref>Mashaghi A et al. Enhanced Autoionization of Water at Phospholipid Interfaces. J. Phys. Chem. C, 2013, 117 (1), pp 510–514 [http://pubs.acs.org/doi/abs/10.1021/jp3119617]</ref>

== See also ==