Research Interests

Funding Collaborations

Integrated Computational and Experimental Methods for the Accelerated Maturation of Materials (NSF-FRG)

Web pages of group members

Richard Hennig
Diffusion in Ni-Al-Re superalloys 2002 March APS talk
Jeongnim Kim
Tat-Sang (Alex) Choy; see also Talk on recognizing structures 8 July 02 talk (current progress)
Dallas Trinkle; see also Atomistic Mechanisms of Martensitic Phase Transformations: Titanium HCP to Omega, May 03 barrier pathways

Slide shows

Kaden Hazzard Enhanced Nickel Diffusiion 28 June 2004
2002 APS March meeting
- Lars Jonsson
- Daniel Cociorva
- Kaden Hazzard
- Jeongnim Kim
- Seugnwon Lee Multiply charged InAs nanocrystal modeled with empirical tight binding
- Richard Hennig
- Dallas Trinkle
  Complete Titaniu HCP -> Omega Transformation Mechanism
  Ti HCP -> Omega Transformation with Oxygen Impurities
David Richie
  Real-Time Multiresolution Analysis for Molecular Dynamics
     Simulations of Infrequent Events (05/04/01, MRS invited talk)
  Wavelet-Based Tools for the Enhancement and Analysis of
     Numerical Simulation (10/11/01)
  Wavelets: A Brief Tutorial and Applications in OHMMS (8/8/01)
  Self-Adapting Wavelet Solution of Partial
     Differential Equations (7/14/00)
  All presentations
Sven Rudin at Los Alamos National Laboratory Phonons for the masses
Lars Jonsson talk on quantum information/computing
Interstitial defects in silicon: cluster to extended defects, More technical version
Computing quasiparticle energies: Summary of calculation and experiments
Slide show of talk (gifs are a little faint)
Ga adatoms potential energry surface (only pictures)
40-frame movie: twist wafer bonding of two silicon slabs. Color indicates bond energy: red-> high; blue-> low (close to bulk ground state).
140 frame movie, colors denote local coordination (4.8 MB); tight-binding simulation.

Student talks as slide shows

Dallas Trinkle: Total energy & elastic properties of Ti via Tight-Binding, hcp->omega pathways
Roger Sakhel: Time-dependent exciton correlations in nanoscale quatum dots
Seungwon Lee: Electron-hole correlations in quantum dots with tight-binding orbitals (first draft)
Other presentations

Properties of defected materials

Systems of interest include: (1) surface and heterepitaxy-interface reconstruction; (2) heavily defected bulk by ion implantation; (3) pressure or shock-induced transitions.

Molecular dynamics evolves the "steady state" distribution of defected systems. These MD calculations use classical and tight-binding potentials. Especially interesting structures are confirmed by "first-principles" LDA calculations.

Quasiparticle methods compute the electronic states of these defected systems.

Electronic and other properties are computed from these accurate electronic states.

Tight-Binding in metals:
- Dallas Trinkle: Titanium fits
- Florian Kirchhoff: Molecular Dynamics
Bulk, defected structures, Jeongnim Kim: Interstitial defects in silicon; see also <110> chain and {311} extended defects
Electronic structures of surface, Jeff LePage: Ga on GaAs surface
Quasiparticle calculations, including postscript copy of review article and one-page viewgraphs summaries of major results.

Computational methods

Object-oriented methods for efficient, reusable code generation. General experience (postscript version, only); Example for quasiparticle calculations
Parallel Tight-binding methods: see Florian Kirchhoff's home page and DoD efforts; see also NRL Tight-binding paramater are on line [text browser]
Intro to DMRG approach to O(N) diagonalization of TB matrices for metals (idea and code of Steve R White)

Wilfred Aulbur

Density Functional Theory July 1999
Materials Science September 1999
Computing September 1999
October 1996 Research Interests

Your comments and suggestions are appreciated.

To cite this page:
Research Interests
<http://www.physics.ohio-state.edu/~wilkins/vita/research/index.html>
[Saturday, 18-May-2013 06:53:18 EDT]

Edited by: wilkins@mps.ohio-state.edu on Sunday, 26-Sep-2004 11:37:36 EDT