Atomic Materials Properties Research

The historical background of our group, as well as much of its current focus, lies in studying materials properties on an atomic scale from an ab initio perspective.

Research Projects and Results

Wet Electrons: One of our projects is to study the behavior of a "wet electron," an excess electron surrounded by water molecules, with the eventual goal of predicting the diffusion constant and other properties.

Dimers: Numerical studies have led to a greater understanding of dimer molecules on Silicon surfaces, and have shown how their states can be dynamically read and written by the tip of an STM microscope.

MITite: A new class of semiconductors, tentatively dubbed MITite, is designed using ab-initio first principle calculations. One particular application is for monolithic integration of optical-active components with electronic devices.

Finite Temperature Path Integral Method: In this work, path integral method is explored for computational simulation of the wavefunctions of fermions and bosons.

Hyperdynamics: An accelerated molecular dynamics formulation is used to investigate Si.