5 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Microscopic theory of phonon polaritons and long wavelength dielectric response
Olle Hellman, Leeor Kronik
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamilton…
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…
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…
Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3
Florian Knoop, Nimrod Benshalom, Matan Menahem +4
We present an ab initio theory of the non-resonant Raman scattering process in crystals at finite temperature in direct comparison with experiments. The theory incorporates the sca…