The materials theory and computation (MaTComp) group at Tulane University led by Professor Jianwei Sun invites applications for PhD positions. Particularly encouraged are those who are interested in density functional theory (DFT) developments and applications with emphasis on complex systems that possess exotic properties driven by strong correlation and charge transfer of electrons. The prospective students will have chances to explore and fix limitations/problems of DFT and its popular exchange correlation approximations.

The group is supported by different agencies of USA, including the CAREER program of National Science Foundation and several programs of Department of Energy. For the DFT development, the group is focusing on meta-generalized gradient approximations (metaGGA) and local hybrid density functionals that will be constructed via the approach of exact constraint satisfactions with the aids from machine learning techniques. The group also works on understanding the exchange correlation hole, one of the most fundamental concepts in DFT, of complex systems for developing more accurate density functional approximations. For the DFT applications, the group is supported to use the existing and developed density functional approximations to study quantum materials (including strongly correlated systems like high-T_c superconductors, magnetic topological materials, molecular magnets, and multiferroics) and functional materials for energy applications (for example catalysts for water splitting).

Please visit the website: https://www.matcomp.org for research interest details of the group. If you are interested in the positions, please submit your application in the site https://sse.tulane.edu/pep/academics/graduate/phd-application-requirements. In addition, please send your CV and preferably a 2-page research statement (using title: DFT PhD application) to Prof. Jianwei Sun: [email protected] or [email protected].