Welcome to the Research Group of Professor Efthimios Kaxiras.

Over the past few decades, experiments have made impressive progress in studying materials at the atomic scale. The confluence of powerful computers and advanced algorithms has also led to great advances in the modeling of materials, with accuracy and realism, at scales comparable to those accessible by experiment. This has enabled better understanding of the behavior of complex physical systems, with exciting possibilities for new applications. Our research explores these possibilities using computational methods.

Computational tools: Our investigations of the properties of materials are based on a set of computational tools, which range from quantum mechanical first-principles calculations based on Density Functional Theory, to semi-empirical electronic structure methods, to effective hamiltonians for studying collective behavior of electrons, to molecular dynamics simulations based on classical interatomic potentials.

Active research areas include:
1 - Multiscale methods: development of computational methodologies for coupling spatial and temporal scales; these are the tools that underlie many of our studies of complex physical phenomena.
2 - Hemodynamics: studies of blood flow patterns in realistic representations of the human heart arteries (obtained by medical imaging), using the Lattice Boltzmann method for simulating fluid dynamics, and state-of-the-art parallel computation codes developed on GPGPUs (general purpose graphics processing units).
3 - Nanostructures: studies of low-dimensional, nano-meter size structures, including carbon nanotubes, nanowires of metals or insulators, graphene nanoflakes, and nano-patterned surfaces; these are extermely interesting structures for various applications. The types of nanostructure applications we are currently considering include novel electronic devices, photovoltaics, and quantum computing.
4 - Biomolecules: studies of the structural, optical and electronic properties of DNA and other molecules with important biological functions, such as melanin, flavonoids, etc.
5 - Mechanochemistry: investigations of the effects of chemical impurities on the large-scale mechanical behavior of solids.
6 - Surface science: studies of solid surfaces for applications in electronic devices and heterogeneous catalysis.

Research Positions: For graduate and postdoctoral research positions please contact Prof. Kaxiras [kaxiras_at_physics_dot_harvard_dot_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.