Our research deals
with theoretical and computational aspects of molecular and materials sciences,
with emphasis on the unified treatment of physical and chemical kinetics
using quantum molecular dynamics. It includes collision-induced and photoinduced phenomena in the gas phase, clusters, and at
solid surfaces. Our aim is to provide a fundamental approach to molecular
dynamics, where electronic and nuclear motions are consistently coupled to
account for quantal effects. We use quantum and
statistical mechanics, mathematical, and computational methods, to describe
time-dependent phenomena (such as femtosecond dynamics and spectra and photoconductivity) in both
simple and complex molecular systems. Recent research involves using density matrix methods with applications to
optical properties and electronic photoconductivity of materials relevant to
in nanostructured semiconductors and in quantum dot arrays.
and dynamics of adsorbates on nanostructured
transfer, electron transfer and reactions in molecular collisions and at solid
forces in ground and excited electronic states.
and dynamics in atomic clusters.
Photodissociation of polyatomic molecules.
Photodesorption of molecules from solid surfaces.
emission in collisions of ions with atoms and solid surfaces.
many-electron theory; time-dependent molecular orbital and time-dependent Hartree-Fock approaches to molecular phenomena.
matrix theory of relaxation, dissipation and fluctuations in extended molecular
mechanics of response and rate processes.
and many-body theory of molecular collisions; collisional time-correlation
approach to many-atom collisions.
methods for the solution of the Liouville-von Neumann
integrodifferential differential equation for the
reduced density operator.
of stochastic differential equations for coupled quantal
and classical degrees of freedom, and of the generalized Langevin
of differential equations for coupled electronic and nuclear degrees of
freedom. The "relax-and-drive" method.
of molecular one- and two-electron integrals for travelling atomic basis
methods for the solution of differential and integral equations of scattering.
Variational methods for scattering and time-dependent states.
integral and wavepacket propagation in quantum
simulated annealing and constrained molecular dynamics.
algebra methods for solving operator differential equations.
visualization and animation of molecular interactions.
of the temporal evolution of both nuclear motions and electronic densities
using nuclear trajectories and isocontours of
of electronic transitions and electron transfer obtained from time-dependent
of light emission in collisions of ions involving electronic rearrangement and
the related transient dipoles.