Overview

Research efforts in our group focus on understanding fundamental atomic-scale properties of condensed matter systems using a wide range of atomic-scale modeling techniques. These methods include first-principles density functional theory, tight-binding, classical interatomic potentials, and molecular dynamics simulations. In addition, computer simulations are combined with novel theoretical methods to extend the range of problems addressed by traditional simulation methods. For example, the novel Green’s function theory of sub-barrier scattering is being combined with DFT to investigate electron and spin transport in single molecules. Analytic bond order potentials (BOPs) are being developed by coarse graining the quantum mechanical description of the electronic structure in the effort to improve the quality of classical interatomic potentials in describing the chemical bonding in materials.

Structural, mechanical, electronic, and transport properties of advanced materials such as diamond, silicon, organic thin films and single molecules, metal/oxide and metal/organic interfaces, and energetic molecular crystals are of particular interest. All the problems addressed have a tight connection with experimental work being performed by our collaborators and other experimental groups around the world. Although the dynamical interplay between experiment and theory is the key to success in developing an understanding of the fundamental physics and chemistry of materials, we are trying to use the powerful arsenal of atomic-scale modeling and analytic techniques to attack the problems that are difficult or impossible to study by experiment. For example, the behavior of matter at extreme conditions such as shock compression of materials is studied by molecular dynamics which allows us to investigate the phenomena at sub-nanometer length and sub-picosecond time scales. These time and length scales can not be experimentally studied at the same level of detail as done by theory/modeling.

The research projects pursued at MSL are:

• Electron transport in single molecular devices
• Shock compression of condensed matter
• Energetic materials
• Metal/oxide and metal/organic interfaces in magnetic tunnel junctions
• Analytic bond-order potentials for atomistic simulations of materials