In order to continuously improve the theoretical computing level of teachers and students in various research groups and popularize the use of computing platforms, multiple training lectures on computing platforms have been held since this semester, which are highly welcomed by all the teachers and students. The third session was held in Shixian Building on the afternoon of April 20. Professor Naiqiang Su was invited to give a lecture entitled "Density Functional Theory and Their Application".
The main content of this lecture is divided into three parts. First of all, Prof. Su introduced Density Functional Theory (DFT)， which has the advantages of accurate principle, efficient calculation and can be used to calculate large systems. DFT has played an important role in the research of chemistry and materials. In the second part, he described the performance of different DFT methods and also clarified the advantages and limitations of them. In the third part, he elaborated on the pioneering research in energy functional methodology. The newly developed functional LC-BLYPr overcomes the long-range effects and underestimation of energy barriers caused by B3LYP functional errors, making it more suitable for studying various reaction mechanisms (LC-BLYPr: W Ai, W-H Fang, NQ Su, J. Phys. Chem. Lett., 2021, 12, 1207). And he also proposed the "implicit explicit" algorithm idea, which allows RDMFT calculations that previously required 103 iterations to converge to be completed in just a few dozen steps, greatly improving computational efficiency（Y Yao, W-H Fang, NQ Su, J. Phys. Chem. Lett., 2021, 12, 6788; Y Yao, Z Zhang, W-H Fang, NQ Su, J. Phys. Chem. A, 2022）.
At the end of the lecture, the teachers and students had a discussion on the theory and application of DFT in combination with their respective research field. Senior engineer Yi Ma of the computing platform presided over the lecture. Nearly one hundred teachers and students participated in this lecture.
