SIESTA (computer program): Difference between revisions

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

| name = SIESTA

| logo = SIESTA logo TM.jpg

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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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==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 }}