In the last developers’ meeting, held online on June 15, mid July has been chosen as tentative date for the next stable QE release
In the last two weeks, the Quantum ESPRESSO team has been head down for several days in the Nvidia/Cineca GPU Hackathon. A long marathon in which our developers worked tirelessly to accelerate QE on GPUs.
An ab initio molecular dynamics investigation of the solvent effect (water) on the structural parameters, 195Pt NMR spin–spin coupling constants (SSCCs) and chemical shifts of a series of pyridonate-bridged...
M.H. Sahafi, M. Mahdavi
In this study, the vibrational and lattice thermal behaviours of ThC are investigated through the density functional theory. Thermal characteristics of ThC are studied under the novel models based on the Debye–Gruneisen and full quasi-harmonic approximation....
M.H. Sahafi, M. Mahdavi
In this study, the lattice dynamics and thermal characteristics of thorium dioxide are calculated using the first-principle calculations based on the density functional theory (DFT). The Gibbs free energy, isothermal bulk moduli, Debye temperature, thermal Grüneisen...
M.H. Sahafi, M. Mahdavi
In the present study, the density functional theory and the ab initio method in projector augmented wave (PAW) pseudopotentials framework have been used to calculate the phonon spectrum, structural, elastic...
Federico Grasselli1,4, Lars Stixrude 2 & Stefano Baroni 1,3✉
The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers....