Quantum Theory Project
2234 New Physics Bulding #92
Gainesville FL 32611-8435
Phone: (352) 392-1597
Fax: (352) 392-8722
Email:"lastname" qtp ufl edu

Overview of Tasks

24 Sept. 1999

INPUT MATERIAL FOR THIS DRAFT

• Section 5 "Performance Goals" of our Proposal
• Small pieces from "Management Plan", "Dissemination", "Educational Outreach", and "Novel Computational Elements"
• Diagram, with notes, from Joe Simmons, 06 August 1999, based on discussions between Simmons and Bartlett
• Subsequent discussions

TASKS

01. Scientific

1. Theory and Computation
   YEAR ONE PERFORMANCE GOALS (from Proposal)
   1. development of interactive interface programs that transfer information (partial charges, positions, velocities, potential energy surfaces, Transfer Hamiltonian) between the various simulation programs;
   2. application of these programs to crack growth and fracture of amorphous and crystalline silica in the presence of surface water. The latter will be examined to reveal differences in behavior resulting from: (a) a variation in temperature, (b) a variation in stress application rate and stress intensity, (c) a variation in solvent dissociation rate, and (d) glass vs. crystal structure.
   3. Systems
      These are per Joe Simmons'  notes of 06 Aug. 1999.
      1. Si, O, H: SiO₂, SiOH, H₂O, SiOH₂, . . . . "Warm-up" project to test and evolve multi-scale approaches; many calcs and much expt. data; amorphous.
      2. Si, O, C, H: SiC, SiO_xC_y, H₂O, NH₃, . . . . Currently being done with classical MD and Tersoff potential.
      3. Si, O, N, H: Si₃N₄, SiO_xN_y, H₂O, NH₃, . . . . Most technologically important. Not much known microscopically even about crystal.
   4. Tasks
      (those labeled as "Prep" are preparatory for out-year needs)
      1. Develop formalism for producing a Transfer Hamiltonian (TH) that connects the DFT and CC computations and a mechanism for embedding the quantum mechanical cluster in the cluster in the classical MD/HMC matrix.
      2. DFT and CC computations of critical points on the PES for SiO₂-SiO₂, H₂O-SiO₂, and H₂O-H₂O.
      3. Construction of PES and use in plane-wave direct dynamics DFT (DDDFT) methods to provide a reference point for MD.
      4. Construct the TH via MNDO/NDDO model to fit the critical ab initio or DFT points on the surface.
      5. Test the TH in the ensemble simulations.
      6. Explore Unified Modeling Language (UML), LANL POOMA system, and Argonne PETSc system, plus Norton's work at Uppsala (Prep.)
      7. Calculate PES (DFT) for crystalline Si₃N₄, also film with ordered H₂O overlayer surface (Prep.)
2. YEAR TWO PERFORMANCE GOALS
   (from Proposal)
   1. refinements in the methodology and streamlining of the programs to reduce computational time
   2. introduction of interactive coordination of the simulations, so that each program will have set limits or conditions that will automatically trigger intervention from parallel simulations above or below in the hierarchy
   3. development of parallel algorithms for faster execution on multinode machines
   4. introduction of sodium as a diffusing species in the silica
   5. application of the system to crystalline silicon and amorphous SiOH. Note: this set of systems doesn't entirely match with Joe Simmons' list above
3. YEAR TWO TASKS
   (from proposal)
   1. couple all scales into a form where we allow FE and MC to feedback into the QC
   2. establish an alpha version of an interface, to tie our otherwise independent programs together
   3. use EOM-CC, TDKS, and NDDO methods to provide a description of the excited states, to incorporate them into the dynamics
   4. incorporate excited state effects into the dynamics by using Boltzman's distributions and surface hopping algorithms (for plane-wave DFT, an implementation of TDKS should also readily give forces from analogs of the Hellman-Feynman theorem)
   5. generalize Gaussian-based methods to provide analytical gradients on excited state surfaces
   6. investigate the reliability of TH's for the simultaneous description of several states
   7. conduct extensive work on electronic spectroscopy via NDDO Hamiltonians and on Raman intensities via DFT polarizabilities
4. YEAR THREE PERFORMANCE GOALS
   (from Proposal)
   1. demonstrate seamless and interactive transfer of results between the various simulation hierarchies without operator intervention
   2. analysis of results and comparison with hypotheses derived from experiments conducted within and outside the program
5. EXPERIMENT
   Performance goals are
   1. develop a sufficient understanding of the effect of stress and surface chemistry on corrosion behavior of the same materials through AFM and spectroscopy experiments to formulate a hypothesis for the underlying processes
      1. provide measurements to the simulation effort for fixing adjustable parameters, and guidance for interpreting results 

0.2 Educational Outreach

1. Recruitment
   1. Graduate Students: 6 in Proposal + 2 from UF Matching = 8 total
   2. Postdoctoral Associates: 4 in Proposal. Rod Bartlett has prepared and circulated generic Ad text.
   3. Summer Programs - Proposal commits to three parts, as follows.
   4. Juniors in undergraduate school; related to existing Chemistry and Physics REU programs and to "new UF Undergraduate Scholars Program". Did the UF program get continued funding for FY 99-00? Who is responsible for coordinating with REU's?
   5. Faculty from undergraduate universities. By end of Fall Semester we need to
      1. establish outline of project opportunities for Summer 2000 (proposal promises "coordinated computational exercises that illustrate the nature of the various methods" and yields a published paper)  
      2. decide what support to offer and how to package it  
      3. pick a coordinator for this effort  
      4. decide whom to contact and how
      5. Proposal mentions "other NSF funds for summer research by faculty of undergraduate institutions": do we need to write a proposal for such funds? for this purpose.
   6. Ethnic minorities; proposal mentions UF receipt of NSF Graduate Minority Award ($ 2.3 M), Fall 1998 and promises to "identify sophomores and juniors at Florida A&M University (FAMU) for involvement in UF science programs". Also mentions Jackson State University and Florida International University. Who will coordinate? What are our priorities?

0.3 Dissemination of Results

1. Press Release: Jim Dufty drafted, passed on to Jane Gibson at CLAS and Aaron Hoover in UF President's office; follow-up needed.
   Proposal commits to "an interactive Web site" which explains "KDI objectives [and] contributions of our project" and also "illustrates the various computational tools we will be developing and using."
2. Start-up Assignment (Hai-Ping Cheng)
   1. set up basic public Web page
   2. Logo design
   3. set up basic internal Web page
   4. has hired undergrad student to do maintenance and updates
3. Mid-term Task (all): Workshop
   1. 24-25 February 2000 (Sanibel Symposium 26 Feb. - 03 Mar.; Werner Brandt Workshop, 09 - 12 Feb.)
   2. Radisson Ponce de Leon Resort Hotel, St. Augustine FL
   3. Promised title is "Multi-Scale Simulations of Materials Behavior". Note we said we'd do this in years 2 and 3; now we've got it in year
   4. Topics? Participants? (How chosen, how many?)
4. Note: out of the workshop we should have plans for at least one proposed Session in Sanibel Symposium for year 2001, since QTP starts picking topics for the upcoming year right after the current year Symposium closes.  

0.4 Non-UF Collaborators

1. Jacksonville meeting 01-02 Oct. 1999.
2. Proposal also emphasizes video conferencing with our collaborators. Need to find out how to connect, etc.

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