First-principles simulation: ideas, illustrations and the CASTEP code. First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.

References in zbMATH (referenced in 19 articles )

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  1. Yu, Hsuan Ming; Banerjee, Amartya S.: Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes (2022)
  2. Alex M. Ganose; Amy Searle; Anubhav Jain; Sinéad M. Griffin: IFermi: A python library for Fermi surface generation and analysis (2021) not zbMATH
  3. Vaughn, Nathan; Gavini, Vikram; Krasny, Robert: Treecode-accelerated Green iteration for Kohn-Sham density functional theory (2021)
  4. Matthew L. Evans; Andrew J. Morris: matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations (2020) not zbMATH
  5. Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef: The eigenvalues slicing library (EVSL): algorithms, implementation, and software (2019)
  6. Ruipeng Li, Yuanzhe Xi, Lucas Erlandson, Yousef Saad: The Eigenvalues Slicing Library (EVSL): Algorithms, Implementation, and Software (2018) arXiv
  7. Avery, Patrick; Falls, Zackary; Zurek, Eva: \textscXtalOptversion r10: an open-source evolutionary algorithm for crystal structure prediction (2017)
  8. Kim, Moonhong; Im, Seyoung: A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation (2017)
  9. Banerjee, Amartya S.; Suryanarayana, Phanish: Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures (2016)
  10. Ponga, M.; Bhattacharya, K.; Ortiz, M.: A sublinear-scaling approach to density-functional-theory analysis of crystal defects (2016)
  11. Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.: A spectral scheme for Kohn-Sham density functional theory of clusters (2015)
  12. Morris, Andrew J.; Nicholls, Rebecca J.; Pickard, Chris J.; Yates, Jonathan R.: \textttOptaDOS: a tool for obtaining density of states, core-level and optical spectra from electronic structure codes (2014)
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  15. Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael: A mesh-free convex approximation scheme for Kohn-sham density functional theory (2011)
  16. Suryanarayana, Phanish; Gavini, Vikram; Blesgen, Thomas; Bhattacharya, Kaushik; Ortiz, Michael: Non-periodic finite-element formulation of Kohn-Sham density functional theory (2010)
  17. Yang, Xiaoyu; Dove, Martin; Bruin, Richard: User-centered design practice for grid-enabled simulation in e-science (2010)
  18. Peng, Ping; Li, Guifa; Zheng, Caixing; Han, Shaochang; Liu, Rangsu: Structure stability and configuration evolution of AL(_n) ((n =3, 4, 6, 13, 19)) clusters (2006)
  19. Quigley, D.; Probert, M. I. J.: Constant pressure Langevin dynamics: theory and application (2005)