Project A BETTER SHORTCUT IN CHEMISTRY

Ian is really turned on by the hot, relatively new field of computational chemistry. He initially decided to jump in because it combined two of his loves, chemistry and computers. As he started doing research, though, he quickly discovered there's a strong emphasis on math and physics, as well. "That was just a bonus for me," he says, since math is his main passion.

haken project
Ian Haken with an SGI supercomputer. His project is computational chemistry.
Computational chemists dispense with test tubes and do their experiments in software. The formula developed 80 years ago by Erwin Schrodinger is a fundamental tool. Schrodinger's equation can describe the quantum-physics motion of electrons and nuclei as well as the probability of finding particles at a certain position. However, the Schrodinger equation is extraordinarily difficult to solve exactly. Even the world's most powerful supercomputers balk when faced with simulated chemicals containing more than 10 heavy atoms.

To work around such limitations, many shortcut approximations have been developed over the years, Ian notes. Today, compuchemists have a wide choice, depending on how much computer power they have, the level of accuracy needed, and the urgency of a solution. One shortcut that's widely used is called Density Functional Theory. DFT simulates the infrared spectra of a molecule model, emulating the real-world IR spectrographs use for chemical analyses.

However, DFT processing typically overestimates certain IR frequencies. The error in the result IR spectra can skew analysis. Now, Ian developed a set of scaling factors that reduces the errors in DFT approximations.


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COMMENTS On The Issues

Energy and environment Fixing these problems will require many radical changes. Since many people are so uncomfortable with change, it may be that the public won't be willing to change until it's too late. To prevent this, I think we need to start making changes now, even if they go against the general public will. We should make one large-scale change at a time, then allow people to adjust before the next radical change is made. For example, switching to alternative power, both in vehicles and production plants, would not only benefit the environment but also make our country much less dependent on oil imports. I'm personally in favor of electric cars that would be charged with electricity produced by nuclear power.

Funds for more R&D: I believe the entire budget could do with a strong reform, placing the most emphasis in very different places. Some forms of welfare are getting too large a percentage of the federal budget, while others aren't getting enough; however, I believe overall spending could be reduced. Some of it could be used for advancing research. Other expenditures, such as foreign aid, could also be reduced, so that more focus can be placed on problems within our own country. Of course, as stated in the comments above, such extreme revisions would be unfavorable with the public, although I do think that in the long run, the country and its people would be better off.

INTEL SCIENCE SEARCH FINALISTS Ian R. Haken

Ian R. Haken


Texas Academy of Mathematics & Science
Denton, Tex.


Hobbies: Flute, music theory, cryptology


Ambition: Math research, industrial R&D