Open AccessImportance of Atomic-Like Basis Set Optimization for DFT Modelling of Nanomaterials
Author(s) -
E. V. Anikina,
I. A. Balyakin,
В. П. Бескачко
Publication year - 2019
Publication title -
vestnik ûžno-uralʹskogo gosudarstvennogo universiteta. seriâ, matematika, mehanika, fizika
Language(s) - English
Resource type - Journals
eISSN - 2409-6547
pISSN - 2075-809X
DOI - 10.14529/mmph190206
Subject(s) - basis set , adsorption , density functional theory , materials science , nanomaterials , carbyne , lithium (medication) , tantalum carbide , basis (linear algebra) , surface modification , carbide , chemical physics , computational chemistry , chemistry , nanotechnology , mathematics , composite material , geometry , organic chemistry , medicine , endocrinology , carbene , catalysis