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cond-mat.mtrl-sci2025★ 28 cited
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-sci2023
Mode-coupling theory of lattice dynamics for classical and quantum crystals
Aloïs Castellano, J. P. Alvarinhas Batista, Matthieu J. Verstraete
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reprodu…
cond-mat.mtrl-sci2020
Tuneable Correlated Disorder in Alloys
D. Chaney, A. Castellano, A. Bosak +8
Understanding the role of disorder and the correlations that exist within it, is one of the defining challenges in contemporary materials science. However, there are few material s…