Quantum Chemistry/Molecular Dynamics/Reaction Kinetics
The theoretical chemist is accustomed to judging the success of a theoretical prediction according to how well it agrees with an experimental measurement. Since the object of theory is the prediction of the results of experiment, that would appear to be an entirely satisfactory state of affairs. However, if it is true that "the underlying physical laws ... for the whole of chemistry are ... completely known" (Dirac, 1929), then it should be possible to predict the results of experiment more accurately than they can be measured. If the theoretical chemist could obtain exact solutions of the Schrödinger equation for manybody systems, the experimental chemist would soon become accustomed to judging the success fo an experimental measurement by how well it agrees with a theoretical prediction.
In fact, it is now possible to obtain exact solutions of the Schrödinger equation for systems of a few electrons. These systems include the molecular ion H_{3}^{+}, the molecule H_{2}, the reaction intermediate HHH, the unstable pair HHe, the stable dimer He_{2}, and the trimer He_{3}. The Quantum Monte Carlo method used in solving the timeindependent Schrödinger equation for these systems is exact in that it requires no physical or mathematical assumptions beyond those of the Schrödinger equation. As in most Monte Carlo methods, there is a statistical or sampling error which is readily estimated.
For larger systems, neither Quantum Monte Carlo methods nor any other methods at present provide such exact results. However, for many of these larger systems, Quantum Monte Carlo calculations provide the lowestenergy, most accurate results available. The systems include atoms such as Fe; molecules such as H_{2}O, CH_{4}, and HF; larger molecules such as C_{20}; and condensed materials such as diamond and solid N_{2}.
Professor Anderson and his coworkers are investigating these and other methods for improved predictions of quantum chemistry. Their current emphasis is in the area of highperformance computing in materials physics and chemistry, with the aim of more accurate predictions for larger organic systems and diamondlike materials.
The group is also active in the areas of reaction kinetics, chemical dynamics, and molecular dynamics. Projects in these areas include studies of Monte Carlo methods for the direct simulation of reaction systems with nonthermal distributions, with coupled gasdynamic and reaction effects, and with many other effects difficult to treat in any other way. Also included is research in the combination of transitionstate theory and molecular dynamics known as rareevent theory and used for the simulation of rare events such as simple reactions in the gas phase, exchange reactions in solution, enzymecatalyzed reactions, and protein rearrangements.

Look for these books
Advances in Quantum Monte Carlo
Quantum Monte Carlo
Origins., Development, Applications
Molecular Beams and Low Density Gasdynamics
