3.4k citations · 7.1k across the 8 of their papers we have counts for
8 papers
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…
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten, M. Giantomassi, E. Bousquet +4
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usual…
Optimized norm-conserving Vanderbilt pseudopotentials
D. R. Hamann
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wa…
Maximally-localized Wannier functions for GW quasiparticles
D. R. Hamann, David Vanderbilt
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of ener…
Lattice polarization effects on electron-gas charge densities in ionic superlattices
D. R. Hamann, D. A. Muller, H. Y. Hwang
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D ele…
Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory
Xifan Wu, David Vanderbilt, D. R. Hamann
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charg…