Research Interests

Nanoscience and nanotechnology open a unique opportunity for the application of highly accurate theories to realistic material science problems. The research in my group focuses on the theoretical study of the mechanical, electronic, magnetic, and transport properties of systems at the nanoscale. Using first-principles computational methods, we aim to characterize both ground state and dynamical properties of such systems. A combination of codes developed within our group and commercial computational chemistry packages, operating on a highly parallelizable high-performance computer cluster, allows us to address the properties and functionality of a variety of systems ranging from carefully tailored molecular structures up to bulk systems. On top of basic science questions, the design of technologically applicable nanoscale material properties for future applications in fields such as nano-electronics, nano-spintronics, accurate and sensitive chemical sensing, and nano-mechanical devices, is being pursued.

Electronic, Magnetic, Mechanical, and Chemical Properties of Nanomaterials

The application of state-of-the-art Density Functional Theory calculations to the prediction and characterization of the electronic, magnetic, and mechanical properties of systems at the nanoscale is a major part of the research performed in our group. The following are some examples of research projects in this field that are performed in our group:

Magnetization and Half-metallic behavior of carbon based systems with possible applications to molecular electronics and spintronics.         
Electro-mechanical properties of nanoscale devices.

Accurate and reliable chemical sensing using quasi-one-dimensional molecular systems.

Electronic Transport through Nanoscale Constrictions

A unique method for efficient calculations of the electronic transport properties of finite elongated nanoscale systems is being developed in our group. Based on density functional theory combined with a carefully designed divide-and-conquer computational approach, we have been able to predict the electronic properties and transport through micrometer long molecules such as trans-polyacetylene, carbon nanotubes, and graphene nanoribbons. Further development to include finite two-dimensional structures is being pursued.


Electron and Spin Dynamics in open systems

Time-domain simulation of electron dynamics in open systems is important for studying transient effects and transport mechanisms in molecular electronic devices. Based on time-dependent density-functional theory, a code is being developed, where efficient representation of the open system allows for the real-time simulation of electron dynamics in realistic molecular junction geometries.