A Linear Scaling Three Dimensional Fragment Method for Large ScaleElectronic Structure Calculations

Journal Article · Thu Jul 26 00:00:00 EDT 2007 · Physical Review B

OSTI ID:933104

Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan

We present a novel linear scaling ab initio total energyelectronic structure calculation method, which is simple to implement,easily to parallelize, and produces essentially thesame results as thedirect ab initio method, while it could be thousands of times faster.Using this method, we have studied the dipole moments of CdSe quantumdots, and found both significant bulk and surface contributions. The bulkdipole contribution cannot simply be estimated from the bulk spontaneouspolarization value by a proportional volume factor. Instead it has ageometry dependent screening effect. The dipole moment also produces astrong internal electric field which induces a strong electron holeseparation.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director. Office of Science. Basic EnergySciences
• DOE Contract Number: DE-AC02-05CH11231
• OSTI ID: 933104
• Report Number(s): LBNL-63252; R&D Project: K11125; BnR: KC0202030; TRN: US200814%%853
• Journal Information: Physical Review B, Vol. 77; Related Information: Journal Publication Date: 2008
• Country of Publication: United States
• Language: English

Related Subjects

36
CALCULATION METHODS
DIPOLE MOMENTS
DIPOLES
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
GEOMETRY
HOLES
POLARIZATION
QUANTUM DOTS
Linear scaling 3D fragments large scale electronic structureinternal electric field