An efficient first-principle approach for electronic structures calculations of nanomaterials.
Gao B, Jiang J, Liu K, Wu Z, Lu W, Luo Y.
Gao B, et al. Among authors: jiang j.
J Comput Chem. 2008 Feb;29(3):434-44. doi: 10.1002/jcc.20799.
J Comput Chem. 2008.
PMID: 17631651
An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006, 124, 214711; J Chem Phys 2006, 125, 149902) that allows to calculate electronic structures of nanomaterials at vari …
An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J …