Linear-scaling ab-initio calculations for large and complex systems
Emilio Artacho, Daniel Sanchez-Portal, Pablo Ordejon, Alberto Garcia, Jose M. Soler
Abstract
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of the method to different systems are reviewed, including carbon nanotubes, gold nanostructures, adsorbates on silicon surfaces, and nucleic acids. Also, progress in atomic-orbital bases adapted to linear-scaling methodology is presented.
Create a lesson
Related papers
Hydrogen sublattice in LaH12: structural stability and possible ordering motifs
Khasan Akhmadiev, Di Zhou, Viktor V. Struzhkin et al.
Complex Martensitic Microstructures in Ti76 Nb22 Al2
John M. Ball, Francesco Della Porta, Tomonari Inamura
Strain control of magneto-optical properties of ultra-thin Ni-Mn-Ga films grown by magnetron sputtering
M. Makeš, P. Veřtát, M. Rameš et al.
An All-Atom Model of the Resorcinol-Formaldehyde Aerogel Skeleton from DFT and Molecular Dynamics: Validation and Iron Incorporation
Shoeb Athar, Jérémy Guazzagaloppa, Philippe Jund
Quantitatively Probing the Tilt Angle Failures in 4D-STEM Polarisation Analysis
Fintan G. Hardy, Noah Schnitzer, Mariana Palos et al.
Single-crystal X-ray diffraction of BC8 carbon near terapascal pressures
Liang Sun, Bo Chen, Zhiyu He et al.