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Cococcioni Wins NSF CAREER Award

Professor Cococcioni has recently received a National Science Foundation's CAREER award. This award is conferred to junior faculty members to recognize and support outstanding research activities and their integration with excellent educational programs. Matteo's project, entitled "Efficient DFT-based computational approach for correlated systems", proposes to develop, validate and disseminate a flexible and versatile Density Functional Theory - based computational scheme to perform ab initio calculations on correlated and non correlated systems at a higher level of accuracy, yet at approximately the same computational cost of current DFT functionals.
Strongly correlated systems (e.g., many transition metal and rare earths compounds) are involved in applications of unquestionable scientific and technological relevance, including homogeneous and heterogeneous catalysis, solar cells, sensors, actuators, energy conversion and storage devices, spintronics, superconductivity, etc. Available ab initio computational approaches are either not accurate or not efficient enough to treat correlated systems of realistic complexity. The research work Matteo proposes consists in developing corrective terms to the DFT total energy that, inspired by the Hubbard model, will be designed to act on a selected subgroup of the electrons of a system (typically, strongly localized ones) and to reintroduce specific aspects of the many-body character of the electronic wave function, normally lost in common approximate functionals. If successful, this research will define a new paradigm to perform ab initio calculations, whose unique combination of accuracy and numerical efficiency will disclose unprecedented possibilities to effectively use computational modeling to control the properties of materials in this class through design, and to efficiently screen and optimize optimal candidates for target applications.

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