Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

Sánchez Torralba, AntonioTodorovic, MilicaBrázdová, VeronikaChoudhury, RajdeepMiyazaki, TsuyoshiGillan, MichaelBowler, David2025-01-302025-01-302008Torralba, A. S., et al. «Pseudo-atomic orbitals as basis sets for the O( N ) DFT code CONQUEST». Journal of Physics: Condensed Matter, vol. 20, n.o 29, julio de 2008, p. 294206. DOI.org (Crossref), https://doi.org/10.1088/0953-8984/20/29/294206.0953-898410.1088/0953-8984/20/29/294206https://hdl.handle.net/20.500.14352/117088Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.engPseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUESTjournal article1361-648Xhttps://doi.org/10.1088/0953-8984/20/29/294206https://iopscience.iop.org/article/10.1088/0953-8984/20/29/294206restricted access577.1Density Functional TheoryOrden N algorithmsAtomistic simulationsElectronic structureFísica del estado sólidoBioquímica (Química)2211 Física del Estado Sólido2302 Bioquímica2307 Química Física