Question of the Week, 20.09.2010
Quantum chemical computations are undoubtedly an indispensable part of basic as well as applied chemical research. The situation is however far from ideal. If one wants to calculate something really accurately (exactly within a finite one particle basis set, so called full configuration interaction method), it cannot have more than few atoms. But people would like to accurately calculate molecules with thousands of atoms, e.g. DNA or proteins. Such computations would unfortunately take more than is the age of the universe on a conventional nowadays computer.
Quantum computers offer help. They can e.g. in principle perform the full configuration interaction method much much faster (exponentially faster). The only, but crucial problem is that a big enough quantum computer (for calculations that are infeasible at the moment) is still not available. In spite of this fact, people have developed a couple of quantum chemical algorithms for quantum computers and very recently the first review of the field “Quantum Chemistry on Quantum Computers” appeared on arXiv:
I. Kassal et al., arXiv:1007.2648v1
In this paper, you can among others find references to the first realizations of quantum chemical computations on real small quantum computers. Maybe one day, we will really do quantum chemistry on quantum processors, who knows…