REVITALISE Scientific Visualization in the Classroom Bob Gotwals Morehead Planetarium and Science Center UNC-Chapel Hill

REVITALISE Team Morehead Planetarium and Science Center, UNC-CH –Bob Gotwals, Computational Science Educator, co-PI –Garrett Love, Computational Scientist –Lindsay Husted, UNC-CH Undergraduate Intern East Carolina University –Ken Flurchik, Computational Scientist NCSA –Polly Baker, Visualization Scientist –Scott Lathrop, Computational Science Educator

REVITALISE Why this technology? W W W OW! HAT? HO CARES? Scientific visualization is very engaging for scientists and lay persons alike Scientific visualization allows for both surface and deep analysis of complex scientific phenomenon Scientific visualization is an excellent tool for communication of results

REVITALISE Two Approaches Visualization (science education) (Visualization science) education and/or

REVITALISE Three Strategies Use existing visualizations Modify existing visualizations Create visualizations from scratch

REVITALISE Guiding Principles: Controlling the “T” Technologies –Scientific Visualization –Communications and Collaboration Techniques –Data acquisition, filtering, rendering –Collaboration techniques Tools –Visualization software –Communications tools

REVITALISE Technologies Observational Science Experimental Science Theoretical Science Computational Science Science: the study of nature Science: the study of how nature behaves } SciVIzSciVIz

REVITALISE Technologies Scientific Visualization – SciVis is graphical representation of data for the purpose of insight –SciVis is NOT presentation graphics or computer graphics –General paradigm: Data acquisition --> data filtering --> data rendering Working assumption: process and product

REVITALISE Techniques Data identification and acquisition Data analysis and filtering Data rendering Data choices –Color –Perspectives –Data subsets –Shapes

REVITALISE Tools Excel Gnuplot AVS Express Other tools –Discipline-specific –Viewers –Java applets

REVITALISE Data Acquisition Sources –Empirical data collection Laboratory experiments Remote sensing devices Computational models –Endproduct of numerical experiments

REVITALISE Who Cares? 21st Century Science: The Grand Challenges –Molecular and structural biology –Cosmology –Environmental Hydrology –Warfare and Survivability –Chemical Engineering and electronic structure –Weather prediction –Nanomaterials Solve any PART of one of these problems, and ….

REVITALISE You might win THIS…….

REVITALISE Today’s Problem - Chemistry How closely must two atoms be to form a bond? –Li - lithium –H - hydrogen –form a new molecule - LiH, or lithium hydride Procedure –Understand the science –Understand the model and the assumptions –Create an input file –Run the model –Analyze and filter the data –Visualize the data

REVITALISE Input file $CONTRL SCFTYP=RHF $END $BASIS GBASIS=STO NGAUSS=6 $END $DATA LiH for plot... CNV 4 LITHIUM HYDROGEN $END $GUESS GUESS=MINGUESS $END $ELDENS IEDEN=1 WHERE=GRID OUTPUT=PUNCH MORB=2 $END $GRID ORIGIN(1)=0,-2,-2 XVEC(1)=0,-2,2 YVEC(1)=0,2,-2 SIZE=0.1 $END

REVITALISE Periodic Table

REVITALISE Sample Dataset $DATA LiH for plot... CNV 4 LITHIUM STO 6 HYDROGEN STO 6 $END --- CLOSED SHELL ORBITALS --- GENERATED AT Thu Dec 5 09:21: LiH for plot... E(RHF)= , E(NUC)= , 16 ITERS $VEC E E E E E E E E E E E E E E E E E E E E E E E E+00 $END POPULATION ANALYSIS LITHIUM HYDROGEN ELECTRON DENSITY, IPOINT,X,Y,Z,EDENS E E E E E-04

REVITALISE Stations Purpose –To experience different uses of visualization in core disciplines Procedure –10 stations –Team of 2-3 participants –8-10 minutes per station –Short reading with short activity Address –