SIESTA (computer program): Difference between revisions

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{{redirect|SIESTA|other uses|Siesta (disambiguation)}}

{{Peacock|date=November 2021}}

{{Infobox software

| name = SIESTA

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| ver layout = <!-- simple (default) or stacked -->

| discontinued = <!-- Set to yes, if software is discontinued, otherwise omit. -->

| latest release version = 5.4.1.50<ref>{{cite web|url=https://siesta-project.org/siesta/2021news/022025/0405/28/release-4.1.5.html4.0/|title=Release of Siesta-5.4.1.50}}</ref>

| latest release date = {{Start date and age|20212025|0205|0428|df=yes}}

<!--| latest preview version = 4.1-b4<ref>{{cite web|url=https://siesta-project.org/siesta/2018/11/04/release-4.1-b4.html|title=Release of Siesta-4.1-b4.}}</ref>

| latest preview date = {{Start date and age|2018|11|04|df=yes}}

-->

| repo = {{URL|https://gitlab.com/siesta-project/siesta/}}

| qid = Q7390304

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| license = [[GPLv3]]

| website = {{URL|siesta-project.org}}

| AsOf = 20212025

}}

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SIESTA's [[backronym]] is the Spanish Initiative for Electronic Simulations with Thousands of Atoms.

Since 13 May 2016, with the 4.0 version announcement, 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 [[DevOps]] platform on [[GitLab]].<ref>{{cite web|url=https://gitlab.com/siesta-project/siesta/|title=SIESTA development platform on GitLab.}}</ref> The latest version, Siesta- 5.4.1.50, was released on 428 FebruaryMay 20212025.

== Features ==

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* Besides the standard [[Rayleigh–Ritz method|Rayleigh-Ritz eigenstate method]], it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale linearly with the number of atoms. Simulations with several hundred atoms are feasible with modest workstations.

* It is written in [[Fortran 95]] and memory is allocated dynamically.

* It may be compiled for serial or parallel execution (under MPI parallelization, OpenMP threading, and GPU offloading).

SIESTA routinely provides:

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

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

* Density functional Bogoliubov-de Gennes theory for superconductors

== Strengths of SIESTA ==

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# It can tackle computationally demanding systems (systems currently out of the reach of plane-wave codes).{{Citation needed|date=November 2021}}

# Efficient parallelization.

The use of a linear combination of numerical atomic orbitals makes SIESTA a flexible and efficient DFT code. SIESTA can produce very fast calculations with small basis sets, allowing the computation of systems with thousands of atoms. Alternatively, the use of more complete and accurate bases achieves accuracies comparable to those of standard plane wave calculations, with competitive performance.

== Implemented Solutions ==

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==References==

* {{Cite journal|doi=10.1063/5.0005077|title=Siesta: Recent developments and applications|year=2020|last1=García|first1=Alberto|last2=Papior|first2=Nick|last3=Akhtar|first3=Arsalan|last4=Artacho|first4=Emilio|last5=Blum|first5=Volker|last6=Bosoni|first6=Emanuele|last7=Brandimarte|first7=Pedro|last8=Brandbyge|first8=Mads|last9=Cerdá|first9=J.I.|last10=Corsetti|first10=Fabiano|last11=Cuadrado|first11=Ramón|last12=Dikan|first12=Vladimir|last13=Ferrer|first13=Jaime|last14=Gale|first14=Julian|last15=García-Fernández|first15=Pablo|last16=García-Suárez|first16=V.M.|last17=García|first17=Sandra|last18=Huhs|first18=Georg|last19=Illera|first19=Sergio|last20=Korytár|first20=Richard|last21=Koval|first21=Peter|last22=Lebedeva|first22=Irina|last23=Lin|first23=Lin|last24=López-Tarifa|first24=Pablo|last25=G. Mayo|first25=Sara|last26=Mohr|first26=Stephan|last27=Ordejón|first27=Pablo|last28=Postnikov|first28=Andrei|last29=Pouillon|first29=Yann|last30=Pruneda|first30=Miguel|last31=Robles|first31=Roberto|last32=Sánchez-Portal|first32=Daniel|last33=Soler|first33=Jose M.|last34=Ullah|first34=Rafi|last35=Yu|first35=Victor Wen-zhe|last36=Junquera|first36=Javier|journal=Journal of Chemical Physics|volume=152|issue=20|pages=204108|pmid=32486661 |hdl=10902/20680|s2cid=219179270 |hdl-access=free|arxiv=2006.01270}} Postprint is available at {{hdl|10261/213028}}.

* {{Cite journal|doi=10.1103/PhysRevB.61.13639|title=Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems|year=2000|last1=Izquierdo|first1=J.|last2=Vega|first2=A.|last3=Balbás|first3=L.|last4=Sánchez-Portal|first4=Daniel|last5=Junquera|first5=Javier|last6=Artacho|first6=Emilio|last7=Soler|first7=Jose|last8=Ordejón|first8=Pablo|journal=Physical Review B|volume=61|issue=20|pages=13639|bibcode = 2000PhRvB..6113639I }}

* {{Cite journal|doi=10.1103/PhysRevB.63.172406|title=All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA|year=2001|last1=Robles|first1=R.|last2=Izquierdo|first2=J.|last3=Vega|first3=A.|last4=Balbás|first4=L.|journal=Physical Review B|volume=63|issue=17|pages=172406|arxiv = cond-mat/0012064 |bibcode = 2001PhRvB..63q2406R |s2cid=17632035 }}