Physical, Theoretical & Computational

Challenges and Opportunities for Exascale Computational Chemistry (#184)

New computer hardware and software will allow the study of previously unaddressed areas of chemistry and problems for which accurate treatments have been challenging due to size, complexity or time scale. Examples include enzyme chemistry, cell signaling, photosynthesis, battery chemistry and energy storage. On the desktop, personal computers will soon have hundreds of processing elements, high performance graphics accelerators will merge with general-purpose processors, and power consumption will become a central part of algorithm design. At the "Super Computer Centre", millions of processing elements will be combined to enable 10**18 (exascale) computations per second. The purpose of this symposium is to bring experts in computational chemistry method development together with those in computer hardware and software, and others from the forefront of chemistry, material science and biology to discuss the new hardware trends that the method developers should be aware of, the programming tools they will need, and the grand challenge problems they should address. Topics include the exploitation of multiscale methods and advanced sampling to address complex chemical phenomena, and the use of new computer languages as a means of hiding the complexity of emerging architectures.
Last update: Dec 28, 2015