4 citations · 4 across the 1 of their papers we have counts for
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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…
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…
Approximations in first-principles volumetric thermal expansion determination
Samare Rostami, Xavier Gonze
In the realm of thermal expansion determination, the quasiharmonic approximation (QHA) stands as a widely embraced method for discerning minima of free energies across diverse temp…
Variational Density Functional Perturbation Theory for Metals
Xavier Gonze, Samare Rostami, Christian Tantardini
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturb…