Heather will be presenting a webinar on the advances of electronic structure algorithms, hosted by NVIDIA!
Recent developments of GPU computing enhancing stream processors have greatly scaled the tractability of DFT calculations on large scale systems. Traditional calculations on ordinary processors typically could run for up to half a week to perform what we can now deliver in but a half an hour! Taking advantage of these GPU-accelerated structures for quantum chemistry with TeraChem has offered an unprecedented insight into the quantum mechanical features of large systems. This new perspective allows us to evaluate electronic structure properties on systems that have long eluded rigorous inquiry due to prior constraints on computing. With this unparalleled depth of knowledge, we can explore poorly understood mechanistic features of these systems: a feat that has massive implications on predicting meaningful enzyme design and catalytic function.