A warm welcome to Lifang Zhu, who has recently joined CRC 1333 as a postdoctoral researcher in the research group of Prof. Blazej Grabowski.
Lifang is aDFG project leader whose research focuses on developing methodologies to accelerate melting property calculations within the density-functional-theory (DFT) framework. Such calculations are typically highly resource-intensive, making high-throughput screening of new materials challenging. The method she has developed not only provides accurate melting properties with high efficiency but also enables detailed investigations of liquid phases and the efficient computation of their thermodynamic properties with sub-meV/atom ab initio accuracy.
She is currently extending this method from metals and alloys to amorphous/liquid silica (SiO₂). However, the slow dynamics in amorphous and liquid silica make direct simulations within DFT particularly difficult. Moreover, standard DFT has known limitations in accurately describing phase-transformation energetics in silica systems. To address these issues, Lifang incorporates nonlocal many-body effects in the correlation energy via the random phase approximation (RPA)—a method beyond standard DFT. While highly accurate, this approach is computationally demanding, motivating her efforts to develop far more efficient strategies.
Her work strengthens the theoretical foundation for understanding mesoporous metallo-silicates by delivering accurate thermodynamic properties and electronic-structure benchmarks that are directly relevant to the materials studied in CRC 1333, particularly within project A04.
We look forward to working with you, Lifang!