IAS Focused Program

Quantum Simulations: From Chemistry to Materials Science


Many electronic structure problems studied in theoretical chemistry and condensed matter physics can now be solved directly from the basic quantum mechanical equations, providing new insights into fundamental properties of materials and molecules with a vast number of applications from sustainable energy to quantum computing. The emergence of new computational methods and theoretical approaches transcends conventional subject boundaries, making impacts in physics, chemistry, and materials science.

This Program will bring together active scientists in theoretical chemistry and computational materials science to improve communication between these two communities. The recent progress in electronic structure calculations and new research directions will be discussed. It is hoped that the program can promote interdisciplinary interactions and foster new collaborations.

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