CENTER FOR NONLINEAR STUDIES

WORKSHOP ON

QUANTUM AND SEMICLASSICAL MOLECULAR
 DYNAMICS OF NANOSTRUCTURES

JULY 15-17, 2004

Center for Nonlinear Studies
Los Alamos National Laboratory
Los Alamos, New Mexico  USA

The workshop will cover recent progress in our understanding of multiple timescale electronic and vibrational dynamics of solvated molecules and molecular nanomaterials including polymers and biomolecules. Understanding important features of these dynamics leads to a variety of novel applications in molecular-electronics, medicine and bio-technologies. Discussion of the quantum mechanical (QM) and semiclassical (SC) molecular dynamics approach to model electronic and nuclei dynamics within individual building blocks of the nanostructures as well as their interactions between each other and with the environment will be the main focus.

Connections with the spectroscopic observables, reaction rates, etc, will be discussed as well. In particular, the following questions will be considered: (i) QM/SC nuclei dynamics in the vicinity of avoided crossing and conical intersection points as well as on nearly degenerate adiabatic surfaces, (ii) molecular reactivity; (iii) on the fly QM force-field calculations in .










 

This Workshop Is Open To The Interested Public

the classical molecular dynamics; (iv) quantum transport phenomena; (v) calculations of the spectroscopic observables based on the QM/SC molecular dynamics

Key Topics of Discussion

I.  QM/SC nuclear dynamics in the ground and photoexcited electronic states;

II. QM electronic dynamics coupled to the classical nuclei dynamics;

III. QM/SC dynamics in connection with linear/nonlinear spectroscopic observables;

This workshop will provide an open forum for active interaction between theoreticians and computational physicist and chemists working in different subfields of molecular nanosciences and utilizing molecular dynamics simulation approach in their studies.