Scalable Methods for Electronic Excitations and Optical Responses of Nanstructures: Mathematics to Algorithms to Observables

Technical Report · Fri Jan 23 00:00:00 EST 2009

DOI:https://doi.org/10.2172/946432· OSTI ID:946432

Carter, Emily A

This multi-investigator project was concerned with the development and application of new methods and computer codes that would allow realistic modeling of nanosystems. Carter's part in this team effort involved two method/algorithm/code development projects during the first 14 months of this grant. Carter's group has been advancing theory and applications of the orbital-free density functional theory (OF-DFT), the only DFT method that exhibits linear scaling for metals. Such a method offers the possibility of simulating large numbers of atoms with quantum mechanics, such that properties of metallic nanostructures (e.g. nanowires of realistic dimensions) could be investigated. In addition, her group has been developing and applying an embedded correlated wavefunction theory for treating localized excited states in condensed matter (including metals). The application of interest here is spin manipulation at the nanoscale, i.e., spintronics, in which local electron excitations interact with the surrounding material. Her embedded correlation method is ideal for studying such problems.

• Research Organization: Univ. of California, Los Angeles, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: FG02-03ER15492
• OSTI ID: 946432
• Report Number(s): ER15492; TRN: US201201%%628
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
ALGORITHMS
ATOMS
COMPUTER CODES
DIMENSIONS
ELECTRONS
EXCITED STATES
FUNCTIONALS
NANOSTRUCTURES
QUANTUM MECHANICS
SIMULATION
SPIN
orbital-free density functional theory
embedding
correlated wavefunctions
Kondo effect