28 citations · 35 across the 3 of their papers we have counts for
4 papers
GPU acceleration of plane-wave density functional theory calculations in Abinit
Ioanna-Maria Lygatsika, Marc Sarraute, Lucas Baguet +2
We report on the GPU port of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electr…
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…
A posteriori error estimates for Schr{ö}dinger operators discretized with linear combinations of atomic orbitals
Geneviève Dusson, Mi-Song Dupuy, Ioanna-Maria Lygatsika
We establish guaranteed and practically computable a posteriori error bounds for source problems and eigenvalue problems involving linear Schr{ö}dinger operators with atom-centered…
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
Diata Traore, Olivier Adjoua, César Feniou +8
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtai…