renee head
Renee Link wins award for Outstanding Contributions to Undergraduate Education from School of...
Sergey Nizkorodov
Rising star: Sergey Nizkorodov wins the Atmospheric Science Ascent Award  of the American...

Most accurate density functional ever created

functional
Fri, Jun 29
Phys Rev Lett. 108, 253002

Graduate student John Snyder (Burke group) has used machine learning, a branch of artificial intelligence, to find the most accurate density functional ever, as reported in a recent Physical Review Letter.   The table is a small subset of the 500,000 numbers that characterize the new approximation.  This functional is only a demo for a model problem, and he is now trying to apply these methods to general electronic structure problems, in collaboration with computer scientists from TU Berlin and quantum chemists from Yonsei University, South Korea.