User:Dano

From Henkelman Group

BS: University of California, Davis (2005)

[edit] Contact

Office: Wel 3.146
Phone: 232-7363

[edit] Projects

• Pt111_Benchmark
• Optimizing the Nudged Elastic Band method
• Water Adsorption on TiO2 (110)
• Metallic Polymer Calculations

=== To Do List === Week of Nov 26, 2007

• make/ost pset06 solutions
• grade/post HW6

• tio2 revising to send to zdenke Tues
• tio2 calculations (hydrogen binding)
  • look at spin (BBO, valley, barrier)
  • xy size
  • thickness

• OPTIM
  • set up test run for wales

• neb final editing
• comments to the editor

• final prop for Surface Science due friday
• power point for Surface Science

• Supporting details paragraph for Brent, Chris

Fri

• grade exam 3
• group meeting

Back Burner

• spring to inv hessian
• projections after step
• TSSE manual

Freshman research initive

1. 1. Read about feilds in calculations
   2. reactions at electrodes (calculating)
   3. timing tests

TSSE

1. 1. write manual for
   2. optimizers
      1. sd
      2. fire
      3. cg
      4. qm
      5. glbfgs
   3. NEB