Technology Vision 2023 | When Atoms meet Bits #TechVision e importance of this Materials and energy knowledge shouldn’t Major technological advances in computing are Chemists will be able to run faster simulations over be understated. Taking launching a new era of computational chemistry, larger molecular systems and over longer lengths of a major driver behind material and energy time, providing needed insights into chemical theory 244 strategic advantage of these innovation. With access to greater compute to reduce the gaps between virtual simulations power and new computing paradigms, chemists developments will be what and real-world experimental 昀椀ndings. While the will be able to do more complex and more accurate right code would still be needed to take advantage lets enterprises transform molecular simulations than ever before, deepening of this computing power, some programs like scienti昀椀c understanding and pushing the bounds NWChemEx are already being developed—in this their businesses in coming of novel material development, energy solutions to case to run complex molecular simulations to better years, and ultimately the address climate change, and more. use catalytic materials to more sustainably produce biofuels.247 futures of their industries. Consider this: performing more than one quintillion The impact that powerful supercomputers are operations per second, a supercomputer in China starting to have on the sciences is undeniable—but appears to have been the 昀椀rst to break the exascale it’s not limitless. There’s the end of Moore’s Law to 245 While there are many areas where science- barrier in 2021. And in May 2022, a supercomputer keep in mind, meaning that the growth of compute technology feedback loops can drive innovation, from the U.S. Oak Ridge National Laboratory power is slowing—and to the extent that it grows, we will discuss three early domains where the cycle became the 昀椀rst to of昀椀cially demonstrate exascale costs may become prohibitively high. As such, is signi昀椀cantly accelerating and we are seeing its performance, according to researchers for the methods to overcome these computing limits are impact already: materials and energy, Earth and Top500, a ranking of the world’s most powerful also growing, including moving to entirely new 246 space, and biology. high-performance computers. With plans for computing paradigms like quantum computing. more exascale machines around the world, this scale of compute power will transform science, and computational chemistry in particular.