The Newton-X platform for mixed quantum–classical dynamics

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Mario Barbatti, Rafael Souza Mattos, Baptiste Démoulin, Matheus O. Bispo, Mattia Bondanza, Marcus Brady, Rachel Crespo‐Otero, Ely G. F. de Miranda, Pavlo O. Dral, Giovanni Granucci, Anna Hehn, Federico J. Hernández
+19 more Gabriele Iuzzolino, Ritama Kar, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, SAIKAT MUKHERJEE, Anik Mukhopadhyay, Fulvio Perrella, Maurizio Persico, Max Pinheiro, Jiří Pittner, Felix Plasser, Nadia Rega, Eduarda Sangiogo-Gil, Tejas Thorat, Josene M. Toldo, Anderson A. Tomaz, Márcio T. do N. Varella, Luis Vasquez
DOI: 10.1039/d6cp01391k
Cited by: 1
References: 120

Abstract

multiple spawning, and connects to a range of electronic-structure engines through dedicated interfaces. The platform emphasizes efficient execution for large trajectory ensembles, enabling systematic convergence analyses and uncertainty estimation. Complementary tools support automated data curation, machine-learning-assisted workflows, and reproducible FAIR-oriented reporting and sharing. Taken together, Newton-X 26 provides an open-source environment for routine MQCD applications and continued method development across multiple electronic-structure levels.

Fields of Study & Subjects

Spectroscopy and Quantum Chemical Studies Quantum chaos and dynamical systems Quantum superfluid helium dynamics

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
26
Pages
15751–15767
Publication date
1 January 2026
Language
EN