A brave new world of virtual science

The laboratory is devoid of apparatus: no test tubes, condensers, pipettes, burettes, wheatstone bridges or bunsen burners line…

The laboratory is devoid of apparatus: no test tubes, condensers, pipettes, burettes, wheatstone bridges or bunsen burners line the benches. Indeed, there are no benches. Instead, rows of computers sit on desks.

Yet the students can carry out both chemical and physical experiments. For this is the virtual world of the sciences where software simulates lab apparatus and the students make adjustments on screen. All of the action with none of the mess.

The traditional divisions of physics into theoretical and experimental, and chemistry into organic, inorganic and physical, have, in the past 10 years, been augmented by another specialism - computational physics and chemistry. The power that computing brings to these sciences means that Paul Dirac's dictum of 1929 no longer holds true. One of the founders of quantum physics, he said that the fundamental laws for the mathematical treatment of large parts of physics and the whole of chemistry were known but the difficulty lay in the fact that the application of these laws led to equations too complex to solve.

Last year, the Nobel prize for chemistry was awarded to Walter Kohn, a physicist, and John Pople, a chemist, for the development of computational methods for studying atoms, molecules and crystalline solids.

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For almost a decade, TCD has offered postgraduate students the option of specialising in computational physics and chemistry. With powerful computers now available cheaply, and the new specialisms developing, the college decided it was time to offer the programme at undergraduate level. Dr Charles Patterson, director of the computational physics programme, says 10 years ago he would have been looking for £10,000 for a powerful computer; today, the same computing power can be bought for just over £1,000.

Now in its third year, the undergraduate programme allows students to specialise in either computational physics or computational chemistry and includes large chunks of "real" chemistry and physics so graduates will be equipped to find jobs as chemists, physicists or computer scientists.

Dr Donal Mac Donaill, director of the computational chemistry course, explains that first year is similar to that taken by science students with students taking chemistry, physics and maths. They also take computational physics labs. In addition, students have special lectures in both physics and chemistry to "introduce them to some advanced concepts. It's a fast-track approach, to seed some of the more advanced concepts in their minds," says Mac Donaill.

In second year, students take the regular physics and chemistry lab but in the last two weeks of each term they have computational labs. At the end of second year, they make a decision as to whether they wish to specialise in chemistry or physics. There is no quota system.

In third year, the course begins to diverge significantly from that of the other physics and chemistry students with half the lab time being spent in specialist computational lab work. In final year, projects are completely computational in nature. Mac Donaill stresses the fact that graduates "will be able to present themselves as chemists or physicists not just computational chemistry or physicists".

The course does not include formal work experience or internship programme but Patterson says, this year, two third-year students - Thomas Bibby and Stella Power - eschewed the traditional table-waiting type of job for an internship. Their experience was so positive the rest of the class is now eager to do a placement next summer, he adds.

Power, a computational physics student, worked at the Space Telescope Science Institute in Baltimore, in the US, as part of their undergraduate internship programme. The project team was working on the "simulation and detection of high-redshift galaxies in the Hubble Deep Field". She found out about the project over the Internet, while visiting the Space Telescope Science Institute page. Unsurprisingly her career aspirations are in the computing area, possibly in astrophysics.

Bibby, a computational chemistry student, found an internship with a software company in Silicon Valley. MDL Information Systems Inc. is the "recognised leader in discovery informatics for the life science and chemical industries". He worked in the product development department. And, yes, he hopes to go back to the Valley after graduation, at least for a few years.

Charles Patterson is enthusiastic about job prospects for graduates of computational physics and chemistry, while being anxious to retain some students to postgraduate level. This seems likely, as the majority of the eight third-year students said they wanted to continue their studies at postgraduate level.

The course is funded under the Higher Education Authority's skills initiative, a recognition that these skills are in demand, says Patterson.

Entry requirements:

CAO course code: TR074; 30 first-year places available in 2001

Special subject requirements: Leaving Cert (higher-level papers): B in maths plus a B in either chemistry, physics or physics/chemistry or C in maths plus a B in two of chemistry, physics, applied maths or C in maths plus B in physics/chemistry and applied maths

Contacts:

Dr Charles Patterson, Department of Physics, tel: (01) 608 1468; e-mail Charles.Patterson@tcd.ie

Dr Donall Mac Donaill, Department of Chemistry; tel: (01) 608 1465; e-mail Donall.MacDonaill@tcd.ie