Welcome to the Research Group of Professor Efthimios Kaxiras.

The capability to manipulate physical systems at the atomistic (nano-meter) scale has opened tremendous possibilities for new applications of materials. In this new scientific vista, physics and chemistry are playing a crucial role in understanding the possibilities (and limitations) while biological systems offer wonderful examples (and challenges for imitation) of how nature has solved key problems working with atoms and molecules. Our goal is to explore the structure and properties of prototypical nano-scale physical systems in order to develop a fundamental understanding of their nature and to suggest possible applications.

We employ a range of computational tools, from quantum mechanical first-principles calculations based on Density Functional Theory, to semi-empirical electronic structure methods, to simulations based on classical interatomic potentials.

Our group is active in four broad research areas (for details click on the 'Research' button):
Multiscale methods: the development of computational methodologies for coupling spatial and temporal scales.
Biomolecules: optical and electronic properties for nucleic acids (the picture at the top, next to the Harvard shield, shows the electronic charge density in the CG and AT base pairs) and other interesting molecules including melanin, flavonoids, etc.
Nanostructures: the structure and properties of carbon and other nanotubes, surface nanowires and nanodots, graphene nanoflakes.
Mechanochemistry: the effect of chemical impurities on the large-scale mechanical behavior of solids.

Research Positions: For graduate and postdoctoral research positions please contact Prof. Kaxiras [kaxiras@physics.harvard.edu].
The availability of positions depends on funding, which can start at any time. Qualified persons are advised to send their CV and names of references. Harvard is an equal opportunity employer and encourages applications from under-represented groups such as women and minorities.