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December 2024

Total Energy and Force Methods workshop

The “Total Energy” is a renowned workshop about recent progress in electronic structure methods and their applications. It has been held traditionally in Trieste every two years since the 80s and become one of the most popular regular events of the international ab initio electronic structure community. The workshop is scheduled for January 8-10 2025, featuring an outstanding list of invited speakers and more than 120 accepted poster abstracts! Check out the program online

December 2024

Spectral operator Representations

We have introduced a general framework focused on electronic-structure descriptors that take advantage of the natural symmetries and inherent interpretability of physical models. We apply this framework first to material similarity and then to machine-learning accelerated screening of transparent conducting materials, substantially outperforming atomic-structure based descriptors. Read more on npj Computational Materials

Research

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Electronic-Structure Theory & Methods

Advances in electronic-structure theory and development of novel methods

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Topological & Quantum Materials

Design and discovery of novel 2D materials, topological insulators and other quantum materials

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Machine Learning

Data mining and machine learning techniques applied to electronic structure simulations

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