Starts 26 Feb 2026 11:00
Ends 26 Feb 2026 12:00
Central European Time
CMSP News and Views Seminar Series: The Quantum Frontier: Redefining Chemical and Biophysical Systems with AI
Euler Lecture Hall (Leonardo Building) and via Zoom
Thomas E. Markland
(Stanford University)
Abstract:
Achieving accurate atomistic simulations of chemical, biological, and materials systems, enabling their elucidation and design, requires a quantum-mechanical treatment of both their electrons and nuclei. Traditionally, such simulations have been intractable for all but the smallest systems and shortest timescales. However, recent developments in machine learning of quantum mechanical electronic potential energy surfaces, combined with efficient path integral quantum mechanics approaches to quantize the nuclei, are enabling increasingly precise and predictive simulations. In this talk, I will discuss these developments and how they are rapidly shifting the state of the art, providing new insights into phenomena relevant to different areas of science — from biochemistry to condensed matter — and the challenges that still remain to be addressed at this quantum frontier.
Achieving accurate atomistic simulations of chemical, biological, and materials systems, enabling their elucidation and design, requires a quantum-mechanical treatment of both their electrons and nuclei. Traditionally, such simulations have been intractable for all but the smallest systems and shortest timescales. However, recent developments in machine learning of quantum mechanical electronic potential energy surfaces, combined with efficient path integral quantum mechanics approaches to quantize the nuclei, are enabling increasingly precise and predictive simulations. In this talk, I will discuss these developments and how they are rapidly shifting the state of the art, providing new insights into phenomena relevant to different areas of science — from biochemistry to condensed matter — and the challenges that still remain to be addressed at this quantum frontier.