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Physical Review Research

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Phys. Rev. Lett. (1)The Journal of Chemical Physics (1)

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Unified quantum framework for electrons and ions: The self-consistent harmonic approximation on a neural network curved manifold

Lorenzo Monacelli ^1,2,*, Antonio Siciliano ², and Nicola Marzari ¹

¹Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
²University of Rome “Sapienza,” Piazzale Aldo Moro 5, 00185 Roma, Italy

^*Contact author: lorenzo.monacelli@uniroma1.it

Anharmonic phonons via quantum thermal bath simulations

T. Baird, R. Vuilleumier, and S. Bonella

The Journal of Chemical Physics 165 014109 (2026)

Machine Learning-Enabled Ab Initio Study of the Isotope Effect in SrTi18O3

Jonathan Schmidt and Nicola A. Spaldin

Phys. Rev. Lett. 136 106404 (2026)

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