What is Density Functional Theory (DFT)

Опубликовано 18 июня 2025, 15:32

In this video, Microsoft’s Chris Bishop, Technical Fellow and Director of Microsoft Research AI for Science, explains how Microsoft researchers achieved a breakthrough in the accuracy of density functional theory (DFT) and the challenges they faced. Scientists worldwide use DFT to calculate the properties of molecules and materials. The researchers generated a vast dataset, two orders of magnitude larger than anything scientists used previously, and then combined it with the power of deep learning. The result is the world’s first deep learning exchange correlation (XC) functional, which achieves high accuracy without sacrificing speed. Microsoft’s new deep learning-powered DFT model has the potential to advance and accelerate scientific discovery in areas like clean energy, semiconductor technology, medicine, and more.

Read more about DFT: microsoft.com/en-us/research/b...
Microsoft Research Accurate Chemistry Collection: ai.azure.com/labs/projects/msr...