The Lusk Research Group

Students temporarily hold up the rack and stack operation for our new 23 teraflop GECO computing cluster.

Spring 2008 APS Meeting in New Orleans

• New Orleans Waterfront 1
• New Orleans Waterfront 2
• Lunchtime at the Riverwalk Eateries
• St. Peter's Square
• St. Louis Cathedral
• A View Down Royal Street
• Bram van der Geest Presents his Research on Surface Plasmons 1
• Bram van der Geest Presents his Research on Surface Plasmons 2

Movie Gallery

• Hydrogen molecule dissociation via initial momentum: TD-DFT with electron density plotted
• Two hydrogen atoms collide: TD-DFT with electron density plotted

Graduate Students

• Liangzhe Zhang: Ph.D. Candidate, Mechanical Engineering
• Nate Hamm: Ph.D. Candidate, Mechanical Engineering
• Abram Van der Geest: Ph.D. Candidate, Physics
• Bin Liu: Ph.D. Candidate, Chemical Engineering
• Amanda Lewis: Ph.D. Candidate, Chemical Engineering

Undergraduate Students

• Daniel Whitenack: Physics
• Sean Conway: Physics
• Jon Amoroso: Physics
• David Appelhans: Physics
• Daniel Schirmer: Physics

Group Meeting Materials

We meet every Monday from 2-3 in the CTLM conference room

• Lusk Notes on DFT: 1-13
• Lusk Notes on DFT: 14-28
• Lusk Notes on DFT: 29-35
• Lusk Notes on DFT: 36-41

• Lusk Notes on Calculus of Variations: 1-4
• Lusk Notes on Variational Theorem: 1-3
• Lusk Notes on Lagrange Multipliers: 1-7

Density Functional Theory References

• Density Functional Theory of Atoms and Molecules, R. Parr and W. Yang
• Electronic Structure Calculations for Solids and Molecules, J. Kohanoff
• Density Functional Theory, E. K. U. Gross and R. M. Dreizler
• A Primer in Density Functional Theory, C. Fiolhais, F. Nogueira, M. Marques (Eds.)

Time-Domain Density Functional Theory References

• M.A.L. Marques, C.A. Ulrich, F. Nogueira, A. Rubio, K. Burke, E.K.U. Gross (Eds.) Time-Dependent Density Functional Theory
• M.A.L. Marques and E.K.U. Gross, Time-Dependent Density Functional Theory, Annual Reviews of Physical Chemistry, 55, 427–55 (2004)
• Alberto Castro, Heiko Appel, Micael Oliveira, Carlo A. Rozzi, Xavier Andrade, Florian Lorenzen, M. A. L. Marques, E. K. U. Gross, Angel Rubio
  Octopus: a tool for the application of time-dependent density functional theory, Physica Status Solidi (b), 243(11), 2465-2488 (2006)

Linux Reference Material

Our research codes tend to be applied in Linux environments, so here is some on-line reference material that may be helpful.

• Linux On-line Home Page with book suggestions and nice on-line tutorials
• Bashrc reference manual
• Programming with Perl

Supported Density Functional Theory Software

• DMOL3
• VASP
• Amsterdam Density Functional Theory (ADF and BAND)
• Siesta
• Abinit
• Octopus
  • References

Lusk Group Machines

• Phaedrus: 64-bit, dual-core Ubuntu (2 cores)
• Bearux: 64-bit, dual-core Suse  (2 cores)
• Shintu: 64-bit, dual-socket, dual-core Red Hat  (4 cores)
• Zen: 64-bit, quad-socket, dual-core Fedora  (8 cores)
• Ra: 64-bit, quad-core, dual-socket, Red Hat (2144 cores) [Golden Energy Computing Organization]

Time-Domain Density Functional Theory with Octopus

• Interaction of an electric field pulse with an electron trapped within a harmonic potential
  • Mathematica file comparing Octopus results with those obtained from first order perturbation theory
    • Note that the Octopus data files are not provided here but can be generated by the user and copied to a convenient directory