Crystal energy landscapes: computation and uses

ECM30I presented my recent work at the 30th meeting of the European Crystallography Meeting in Basel. The successful symposium on “Crystal energy landscapes:  computation and uses” brought together the experts from both theoretical crystal structure predictions and realistic applications mostly in a pharmaceutical context. My presentation concentrated on the recent blind test of crystal structure prediction with 94 contributing authors. I extracted a new benchmark test for relative crystal stabilities (POLY59) and showed the excellent energy ranking of our modern dispersion corrected density functional approximations clearly within chemical accuracy.
[pdf of talk]