417 Chemistry Building
B.S., Penn State University, 1957
M.S., University of Illinois, 1958
M.A., Princeton University, 1962
Ph.D., Princeton University, 1963
J. B. Anderson,
L. E. Anderson and J. Kussmann, Monte Carlo Simulations of Single- and Multistep Enzyme-Catalyzed Reaction Sequences: Effects of Diffusion, Cell Size, Enzyme Fluctuations, Colocalization and Segregation, Journal of Chemical Physics, 133:3, 34104 (2010).
P. D. O'Connor, L. N. Long and J. B. Anderson, Accurate Rate Expressions for Simulations of Gas-Phase Chemical Reactions, Journal of Computational Physics, 227, 16, 7664-7673 (2008).
A. D. Hanford, P. D. O'Connor and J. B. Anderson, Predicting Absorption and Dispersion in Acoustics by Direct Simulation Monte Carlo: Quantum and Classical Models for Molecular Relaxation,
Journal of the Acoustical Society of America, 123, 6, 4118-4126 (2008).
J. B. Anderson, Quantum Monte Carlo: Origins, Development, Applications, Oxford University Press, (2007).
M. C. Wilson and J. B. Anderson, Helium Dimers, Trimers and Tetramers, in Advances in Quantum Monte Carlo Methods, ACS Symposium Series #953, edited by J. B. Anderson and S. M. Rothstein, pp. 1-14, (2006).
D. A. Long and J. B. Anderson, Bond-Based Corrections to Semi-Empirical and Ab Initio Electronic Structure Calculations, Chemical Physics Letters, 402, 4-6, 524-528 (2005).
chemistry by Monte Carlo methods, molecular dynamics of reactive
collisions, kinetics and mechanisms of gas phase reactions, rare-event
Quantum Chemistry/Molecular Dynamics/Reaction Kinetics
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 many-body 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 H3+, the molecule H2, the reaction
intermediate H-H-H, the unstable pair H-He, the stable dimer He2, and
the trimer He3.
The Quantum Monte Carlo method used in solving the time-independent
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.
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 lowest-energy, most accurate results
available. The systems include atoms such as Fe; molecules such as H2O,
CH4, and HF; larger molecules such as C20; and condensed materials such
as diamond and solid N2.
Professor Anderson and his co-workers are investigating these and other
methods for improved predictions of quantum chemistry. Their current
emphasis is in the area of high-performance computing in materials
physics and chemistry, with the aim of more accurate predictions for
larger organic systems and diamond-like 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
gas-dynamic and reaction effects, and with many other effects difficult
to treat in any other way. Also included is research in the combination
of transition-state theory and molecular dynamics known as rare-event
theory and used for the simulation of rare events such as simple
reactions in the gas phase, exchange reactions in solution,
enzyme-catalyzed reactions, and protein rearrangements.