RT Journal Article
T1 Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
A1 Sánchez Torralba, Antonio
A1 Todorovic, Milica
A1 Brázdová, Veronika
A1 Choudhury, Rajdeep
A1 Miyazaki, Tsuyoshi
A1 Gillan, Michael
A1 Bowler, David
AB Various 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.
PB IOP Publishing
SN 0953-8984
YR 2008
FD 2008
LK https://hdl.handle.net/20.500.14352/117088
UL https://hdl.handle.net/20.500.14352/117088
LA eng
NO Torralba, 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.
NO Royal Society
NO MEXT Ministry of Education, Culture, Sports, Science and Technology of Japan
DS Docta Complutense
RD 10 abr 2025