2 papers
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
Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
Samare Rostami, Matteo Giantomassi, Xavier Gonze
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first pr…