Berne Group Research Interests

Our research focuses on understanding structural and dynamical processes in condensed matter and biophysical systems. Because we study many-body systems, it is necessary to utilize the powerful analytical methods of equilibrium and time-dependent quantum statistical mechanics as well as state-of-the art computer simulation methods such as molecular dynamics and quantum Monte-Carlo techniques. One important aspect of my research is the invention of new simulation methods. Recent work along these lines is our invention of a novel multiple time scale method in molecular dynamics and its application to the simulation of biomacromolecules and molecular crystals of fullerenes. Another important activity involves the invention of new dynamical fluctuating charge force fields for complex molecular assemblies.

My research on Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems is supported by the National Science Foundation under Grant Numbers 9610531 (5/97-4/2000) and 0076279 (8/2000-7/2003).

My research on Molecular Dynamics of Aqueous Systems is supported by a grant from the National Institutes of Health under Grant Number GM-4330.

When the post-docs and grad students have time, we'll write some more detailed descriptions of their work, and the following list will link to those descriptions:

  1. Dynamics of quantum many-body systems
  2. Path-integral Monte Carlo and molecular dynamics
  3. Maximum Entropy methods for quantum dynamics
  4. Multiple time scales in molecular dynamics
  5. Fast multipole method for molecular dynamics
  6. Fluctuating charge (fluc-q)force fields for polarizable systems
  7. Force Fields for water and biomolecular systems
  8. The theory of reaction rate constants in liquids
  9. Vibrational relaxation and IVR in clusters and liquids
  10. The Generalized Langevin equation and its generalizations
  11. Methods for Sampling Rough Energy Landscapes as in Proteins
  12. New Methods for Probing the Dynamics in Glasses and Supercooled Liquids   
  13. Hydrophobicity and Dewetting of Biological Systems

 

Sample presentations can be found here.