Professor MI Wenhui from the College of Physics at Jilin University (JLU) and her collaborators published their research findings in the prestigious chemistry journal Chemical Reviews on Oct 23, 2023.

The article, titled Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations, provides a comprehensive review of Orbital-Free Density Functional Theory (OF-DFT).

OF-DFT is a first-principles calculation method based on quantum mechanics. By bypassing the need to solve for orbitals, it significantly reduces calculation complexity, making it well-suited for simulating large-scale systems. This method shows great potential for materials science, chemistry, and physics applications.

Compared to traditional Kohn-Sham Density Functional Theory, OF-DFT can handle systems with millions of atoms, though the accurate construction of kinetic energy functionals remains a key challenge.

Professor MI has long been dedicated to the research of OF-DFT. The review thoroughly covers the foundational theory of OF-DFT, the development of kinetic energy functionals, numerical techniques, and recent advances in mainstream computational software. It also highlights the method's potential applications in materials science.

Professor MI is the first and corresponding author of the article, with collaborators LUO Kai from Nanjing University of Science and Technology, Samuel B. Trickey from the University of Florida, and Michele Pavanello from Rutgers University.