SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods.The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. The SIESTA program is distributed freely to academics and has become quite popular, being increasingly used by researchers in geosciences, biology, and engineering (apart from those in its natural habitat of materials physics and chemistry). Currently there are several thousand users all over the world, and the paper describing the method (J. Phys. Cond. Matt. 14, 2745 (2002)) has had nearly 3000 citations. (Source:

References in zbMATH (referenced in 22 articles )

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  1. Polizzi, Eric; Saad, Yousef: Computational materials science and engineering (2020)
  2. Li, Yingzhou; Lin, Lin: Globally constructed adaptive local basis set for spectral projectors of second order differential operators (2019)
  3. Avery, Patrick; Falls, Zackary; Zurek, Eva: \textscXtalOptversion r10: an open-source evolutionary algorithm for crystal structure prediction (2017)
  4. Teichert, Fabian; Zienert, Andreas; Schuster, Jörg; Schreiber, Michael: Improved recursive Green’s function formalism for quasi one-dimensional systems with realistic defects (2017)
  5. Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations (2017)
  6. Falls, Zackary; Lonie, David C.; Avery, Patrick; Shamp, Andrew; Zurek, Eva: \textscXtalOptversion r9: an open-source evolutionary algorithm for crystal structure prediction (2016)
  7. Lai, Rongjie; Lu, Jianfeng: Localized density matrix minimization and linear-scaling algorithms (2016)
  8. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  9. Bao, Gang; Hu, Guanghui; Liu, Di: Real-time adaptive finite element solution of time-dependent Kohn-Sham equation (2015)
  10. Deluzet, Fabrice; Negulescu, Claudia; Ottaviani, Maurizio; Possanner, Stefan: Numerical study of the plasma tearing instability on the resistive time scale (2015)
  11. Motamarri, P.; Nowak, M. R.; Leiter, K.; Knap, J.; Gavini, V.: Higher-order adaptive finite-element methods for Kohn-Sham density functional theory (2013)
  12. Zhao, Ke-Jie; Li, Yong-Gang; Brassart, Laurence: Pressure-sensitive plasticity of lithiated silicon in Li-ion batteries (2013) ioport
  13. Jordan, Gerald; Marsman, Martijn; Kim, Yoon-Suk; Kresse, Georg: Fast iterative interior eigensolver for millions of atoms (2012)
  14. Auckenthaler, T.; Blum, V.; Bungartz, H.-J.; Huckle, T.; Johanni, R.; Krämer, L.; Lang, B.; Lederer, H.; Willems, P. R.: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations (2011) ioport
  15. Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael: A mesh-free convex approximation scheme for Kohn-sham density functional theory (2011)
  16. López Laurrabaquio, Guadalupe; Torres, M. Begoña; Fernández, Eva. M.; Balbás, L. Carlos: Trends in the formation of aggregates and crystals from M@Si(_16) clusters: a study from first principle calculations (2010)
  17. Suryanarayana, Phanish; Gavini, Vikram; Blesgen, Thomas; Bhattacharya, Kaushik; Ortiz, Michael: Non-periodic finite-element formulation of Kohn-Sham density functional theory (2010)
  18. Havu, V.; Blum, V.; Havu, P.; Scheffler, M.: Efficient (O(N)) integration for all-electron electronic structure calculation using numeric basis functions (2009)
  19. Romanowski, Zbigniew; Jalbout, Abraham F.: Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates (2009)
  20. Rayson, M. J.; Briddon, P. R.: Rapid iterative method for electronic-structure eigenproblems using localised basis functions (2008)

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