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

Carter, Emily A.

University of California, Los Angeles

关键词: 77 Nanoscience And Nanotechnology;    Orbital-Free Density Functional Theory;    Nanostructures;    Dimensions;    Quantum Mechanics;   

DOI  :  10.2172/946432
RP-ID  :  ER15492
RP-ID  :  FG02-03ER15492
RP-ID  :  946432

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.