| 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 |
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| PRESENTER PERSON INFORMATION: Constantine Yannouleas, 837 State Street, Atlanta, GA, United States, 30332-0430 |
| PRESENTER (E-MAIL ONLY): constantine.yannouleas@physics.gatech.edu |
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| 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.
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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.
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| 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 |