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Predictive Computing of Advanced Materials and Ices

So Hirata, University of Illinois at Urbana-Champaign

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Matthew Hermes, So Hirata, Tomonori Yamada, Jinjin Li, Ryan Brewster, Soohaeng Yoo, Cole Johnson, Michael Salim, Jacob Faucheaux, Alexander Doran, Yi Xie, Saankhya Bhargava, Jun Zhang, Evan Curtin, Punit Jha, Aleksandr Kunitsa, Aidan Beckley, Xiuyi Qin

Two breakthroughs in the algorithms of ab initio electronic structure theory developed recently by the PI's group will be deployed on Blue Waters to perform predictively accurate calculations for the optoelectronic properties of large conjugated molecules used in advanced materials and for the structures, spectra, and phase diagram of nature's most important crystals such as ice and dry ice, all from first principles. These ab initio methods go beyond the usual workhorse of solid-state calculations (density-functional approximations) in the fidelity of simulations that can be achieved and also uses novel stochastic algorithm, embedded-fragment algorithm, or both to realize unprecedented scalability with respect to both system and computer sizes.