Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

TitleExtension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction
Publication TypeJournal Article
Year of Publication2007
AuthorsYang, Y, Yu, H, York, D, Cui, Q, Elstner, M
JournalJournal of Physical Chemistry A
Volume111
Pagination10861-10873
Date PublishedOct
Accession NumberISI:000251947900053