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Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA
Author(s) -
Ordejón Pablo
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<335::aid-pssb335>3.0.co;2-z
Subject(s) - siesta (computer program) , nanoclusters , scaling , ab initio , linear scale , context (archaeology) , statistical physics , molecular dynamics , nanoscopic scale , nanotechnology , materials science , ab initio quantum chemistry methods , chemical physics , computational chemistry , molecule , physics , chemistry , mathematics , quantum mechanics , paleontology , geometry , geodesy , geography , biology
In the context of linear scaling methods for electronic structure and molecular dynamics calculations, SIESTA was developed as a fully first‐principles method able to deal with systems with an unprecedented number of atoms, with a modest computational workload. The method has allowed us to study a large variety of problems involving nanoscale materials, such as nanoclusters, nanotubes, biological molecules, adsorbates at surfaces, etc. Here we present a review of such applications.