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Simulating the Quantum Behavior of Matter: Algorithms and Applications

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Both electrons and nuclei follow the laws of quantum mechanics, and even though classical approximations and/or empirical models can be quite successful in many cases, a full quantum description is needed to achieve predictive simulations of matter. Traditionally, simulations that treat both electrons and nuclei as quantum particles have been prohibitively demanding. In this talk I will present several recent algorithmic advances that have increased dramatically the range of systems that are amenable to quantum modelling: on one hand, by using accelerated path integral schemes to treat the nuclear degrees of freedom, and on the other by using machine-learning potentials to reproduce inexpensively high-end electronic-structure calculations. I will give examples of both approaches, and discuss how the two can be used in synergy to make fully quantum modelling affordable.

This talk is part of the Theory - Chemistry Research Interest Group series.

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