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cond-mat.mtrl-sci2025
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
cond-mat.mtrl-sci2025
Mode-coupling formulation of heat transport in anharmonic materials
Aloïs Castellano, J. P. Alvarinhas Batista, Olle Hellman +1
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A…