Group photo from the summer of 2008 showing former members. From left to riht: Michelle McCandless, Eric Forst, Steven Melnick, Dr. Emanuele Curotto and Tian Luan.
Our research focuses primarily on the development of stochastic methods for classical and quantum simulations of atomic and molecular matter. Among our most recent achievements are the development of fast converging algorithms for path integral and Diffusion Monte Carlo simulations of assembly of rigid bodies. We are presently collaborating with three other groups around the world on two separate applications. We are collaborating with the Freeman group at the University of Rhode Island, and the Doll group at Brown University on a project designed to apply path integral simulations of chlathrate hydrates. These may be important systems for the solution of both the energy storage problem and carbon dioxide sequestration issue. We are also collaborating with the Mella group at the University of Cardiff. Together we are simulating clusters of ammonia molecules, an important part of the hydrogen bond puzzle. We have developed other numerical strategies such as repeated large scale sparse matrix diagonalizations, and the formulation of appropriate boundary conditions for the simulation of weakly bound clusters in carrier gases. We are also engaged in formulating empirical and semiempirical potential energy surface models, developing optimization strategies for frustrated systems, etc.
On this page you can find a link to a database of optimized structures (global minima and higher energy isomers) for some of the cluster systems we have studied recently(Arn-HF Arn-HCl and Krn-H clusters ).