on April 01, 12:28 PM

for pacifichem


CONTROL ID: 8873710
PRESENTATION TYPE: Invited Paper : Oral
SUBJECT AREA: (5) Physical, Theoretical & Computational
SYMPOSIA: (258) Orbital-Free Density Functional Theory and Its Applications to Large-Scale Materials Simulations
Presenter Details
PRESENTER PERSON INFORMATION: Constantine Yannouleas, 837 State Street, Atlanta, GA, United States, 30332-0430
PRESENTER (E-MAIL ONLY): constantine.yannouleas@physics.gatech.edu
TITLE: Strutinsky's approach and orbital-free density-functional methods for finite systems
AUTHORS (LAST NAME, FIRST NAME): Yannouleas, Constantine 1; Landman, Uzi 1
INSTITUTIONS (ALL): 1. School of Physics, Georgia Institute of Technology, Atlanta, GA, United States.
ABSTRACT BODY: Orbital-free (OF) methods promise significant speed-up of computations based on density functional theory (DFT). In this field, the development of accurate kinetic-energy density functionals remains an open question. In this talk we review the shell-correction method (SCM, commonly known as Strutinsky's averaging method) applied originally in nuclear physics and its more recent formulation in the context of DFT [Yannouleas and Landman, Phys. Rev. B 48, 8376 (1993)]. We demonstrate the DFT-SCM method through its earlier applications to condensed-matter finite systems, including metal clusters, fullerenes, and metal nanowires. The DFT-SCM incorporates quantum mechanical interference effects and thus offers an improvement compared to the use of Thomas-Fermi-type kinetic energy density functionals in OF-DFT.

(No Image Selected)
(No Table Selected)
Abstract Details
Student Poster Competition: No, I do not wish to participate in the Student Poster Competition or do not qualify to enter.
Presentation Type Detail: If I am not accepted for the presentation format I have selected, please withdraw my paper.
Invited Paper : Yan Alexander Wang, yawang@chem.ubc.ca