Citing SIESTA

You can find here suggested list of papers to cite when using SIESTA. You should always have a look at your .bib file output in SIESTA, which will contain citations for the specific features you are using.

SIESTA

These papers are the ones you should cite when using SIESTA:

• The SIESTA method for ab initio order-N materials simulation. DOI: 10.1088/0953-8984/14/11/302

• Siesta: Recent developments and applications. DOI: 10.1063/5.0005077

TranSIESTA

Cite both of these when using TranSIESTA:

• Density-functional method for nonequilibrium electron transport. DOI: 10.1103/PhysRevB.65.165401

• Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta. DOI: 10.1016/j.cpc.2016.09.022

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Reference papers for specific functionalities

• LDA+U implementation. DOI: 10.1103/PhysRevB.57.1505

• Slab-dipole correction. DOI: 10.1103/PhysRevB.59.12301

• Charge/Hartree gate model. DOI: 10.1039/C5CP04613K

• Real-space self-energies for TranSiesta. DOI: 10.1103/PhysRevB.100.195417

• Bulk-bias calculations. DOI: 10.1103/PhysRevB.106.155401

• Spin-Orbit coupling (on-site). DOI: 10.1088/0953-8984/19/19/489001

• Spin-Orbit coupling (generalized). DOI: 10.1088/0953-8984/24/8/086005

• Lowdin orthonormalization. DOI: 10.1103/PhysRevB.71.180415

Solvers and related libraries

• SIESTA-PEXSI. DOI: 10.1088/0953-8984/26/30/305503

• Selected Inversion Algorithm. DOI: euclid.cms/12565628222

• ELSI Library Interface. DOI: 10.1016/j.cpc.2017.09.007

• ELPA parallel eigenvalue solutions. DOI: 10.1016/j.parco.2011.05.002

• ELPA library. DOI: 10.1088/0953-8984/26/21/213201

• ELPA initial GPU optimization. DOI: 10.1007/978-3-319-96415-7

• ELPA eigenvalue-solver optimizations. DOI: 10.1016/j.cpc.2020.107808

• NTPoly library. DOI: 10.1016/j.cpc.2017.12.010

Other interfaces

• PSML pseudopotential format. DOI: 10.1016/j.cpc.2018.02.011

• LIBXC. DOI: 10.1016/j.softx.2017.11.002

• Wannier Functions. DOI: 10.1103/PhysRevB.56.12847

• Review on MLWFs. DOI: 10.1103/RevModPhys.84.1419

• Wannier90. DOI: 10.1016/j.cpc.2014.05.003

• Wannier90 3.X. DOI: 10.1088/1361-648x/ab51ff

• Simple-DFT-D3 library. DOI: 10.21105/joss.07169

• DFT-D3 BJ damping. DOI: 10.1002/jcc.21759

• DFT-D3 Zero damping. DOI: 10.1063/1.3382344