[Takeshi Yanai] Development of First-Principles Quantum Many-Body Simulator Based on Artificial Neural Network Theory

Research Director

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Takeshi Yanai

Institute of Transformative Bio-Molecules, Nagoya University
Professor

Outline

The mechanism of chemical bonding can be understood by describing the network of electronic interactions in material systems. However, its complexity is often high in such a way that the solution of the underlying physical equation, the so-called many-body problem, is formidable with the conventional methods based on hand-driven physical modeling. In this study, we attempt to develop an algorithm to describe highly-entangled behaviors of interacting electrons using artificial neural network of data science theory. It will be incorporated into the scheme of the first-priciples material calculation in order to realize efficient, accurate quantum many-body calculations of various molecular systems.

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