SIESTA (computer program): Difference between revisions

Revision as of 11:38, 18 January 2018

Revision as of 11:41, 18 January 2018

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* [[Dielectric polarization]].

* Vibrations (phonons).

* [[Electronic band structure|Band structure]].

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

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* Collinear and non-collinear spin polarized calculations

* Efficient implementation of Van der Waals functional

* [[Wannier function]] implementation

* TranSIESTA/TBTrans module (NEW! In version 4.1)

* On-site Coulomb corrections (DFT+U) (NEW! In version 4.1)

* Description of strong localized electrons, transition metal oxides

* [[Spin-orbit coupling]] (SOC) (NEW! In version 4.1)

* Topological insulator, semiconductor structures, and quantum-transport calculations

* NEB (Nudged Elastic Band) (interfacing with [https://github.com/siesta-project/flos LUA]) (NEW! In version 4.1)

== Solutions under development    ==

* [[GW approximation]]

* Time Dependent DFT ([[TDDFT]])

* [[Hybrid functional|Hybrid Functionals]]

* Band unfolding

* Poisson solver in real space