SIESTA (computer program): Difference between revisions

Revision as of 22:12, 16 June 2023

Revision as of 15:33, 11 July 2023

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

* It uses norm-conserving [[pseudopotential]]s in their fully non-local (Kleinman-Bylander) form.

* It uses [[atomic orbital]]s 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 to calculating the Hamiltonian and overlap matrices in O(N) operations.

* Projects the electron wave functions and density onto a real-space grid in order to calculate the Hartree and exchange-correlation potentials and their matrix elements.

* Besides the standard 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.

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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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* Constant-temperature molecular dynamics (Nose thermostat).

* Variable cell dynamics (Parrinello-Rahman).

* [[Spin polarization|Spin -polarized]] calculations (collinear or not).

* k-sampling of the [[Brillouin zone]].

* LocalThe local and orbital-projected [[density of states]].

* COOP and COHP curves for chemical bonding analysis.

* [[Dielectric polarization]].

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== Strengths of SIESTA ==

SIESTA's main strengths are:

# Flexible accuracy and speed.

# 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 is able tocan 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 waveswave calculations, with competitive performance.

== Implemented Solutions ==

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* TranSIESTA/TBTrans module with any number of electrodes N>=1

* On-site Coulomb corrections (DFT+U)

* Description of strongstrongly localized electrons, transition metal oxides

* [[Spin-orbit coupling]] (SOC)

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

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== Post-processing tools ==

A number ofSeveral post-processing tools for SIESTA have been developed. These programs process SIESTA output or provide additional features.

== Applications ==

Since its implementation, SIESTA has been used by researchers in geosciences, biology, and engineering (extending beyond materials physics and chemistry) and has been applied to a large variety of systems including surfaces, adsorbates, nanotubes, nano clustersnanoclusters, biological molecules, amorphous semiconductors, ferroelectric films, low-dimensional metals, etc.<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 ==

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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}} 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 }}

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{{Chemistry software}}

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