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Computation of the electronic and dynamic properties of light elements and compounds under pressure; search for superconductivity in hydrogen under pressure.
Currently I am working with Prof. Neil Ashcroft and members of Prof. Roald Hoffmann's group in the Chemistry Department. The emphasis is on the possibility of superconductivity of hydrogen under pressure, as suggested by Prof. Ashcroft. There are many factors which make the problem both interesting and difficult, requiring a deeper understanding of the physics than is included in the standard density functional programs: VASP and QuantumEspresso, although these programs are among the tools we use.
The theory has not yet progressed to the point where we can say a priori that a given element or compound will be superconducting. Finding new superconductors still involves educated guesswork.
Computation of the electronic and lattice dynamical properties of the light elements and compounds poses a number of fundamental problems, such as how to include the effects of electron correlations and quantum zero point vibration of the protons in the hydrogen, even at 0 Kelvin. These effects are especially important for the light elements and compounds, yet are not included in the currently available density functional programs.
Interested students are welcome to make inquiries.
Book: Analytical Mechanics