28 citations · 143 across the 10 of their papers we have counts for
10 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…
Hydrogen absorption in intermetallic compounds from first principles
Olivier Nadeau, Romuald Béjaud, Lucas Baguet +3
Intermetallic compounds such as {AB} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capac…
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…
Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
Maria Hellgren, Lucas Baguet
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of ti…
Random phase approximation with exchange for an accurate description of crystalline polymorphism
Maria Hellgren, Lucas Baguet
We determine the correlation energy of BN, SiO and ice polymorphs employing a recently developed RPAx (random phase approximation with exchange) approach. The RPAx provides lar…
Electronic structure of TiSe from a quasi-self-consistent GW approach
Maria Hellgren, Lucas Baguet, Matteo Calandra +2
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$…
Upper bounds of spin-density wave energies in the homogeneous electron gas
F. Delyon, B. Bernu, L. Baguet +1
Studying the jellium model in the Hartree-Fock approximation, Overhauser has shown that spin density waves (SDW) can lower the energy of the Fermi gas, but it is still unknown if t…
Properties of Hartree-Fock solutions of the three-dimensional electron gas
L. Baguet, F. Delyon, B. Bernu +1
In a previous letter, L. Baguet et al., (Phys. Rev. Lett. {\bf 111}, 166402 (2013)), we presented the ground state phase diagram of the homogeneous electron gas in three dimensions…
Hartree-Fock Ground State Phase Diagram of Jellium
Lucas Baguet, François Delyon, Bernard Bernu +1
We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energ…
The Hartree-Fock phase diagram of the two-dimensional electron gas
B. Bernu, F. Delyon, M. Holzmann +1
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, wher…