turboMagnon – A new Quantum ESPRESSO module
We introduce turboMagnon, a module designed to simulate spin-wave spectra in solid-state materials.
turboMagnon, one of the latest addition to Quantum ESPRESSO,...
Advanced Quantum ESPRESSO tutorial
Dear Quantum ESPRESSO community,
we are pleased to announce the “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”.
Dates: 9-11 November 2022
Format: Online
Registration fee: (free of charge)
Deadline for applications: 1 October 2022
Website
QuantumESPRESSO v.7.1
The 7.1 version of Quantum ESPRESSO is available for download.
The complete release notes can be found inside the Doc directory of the new release.
An ab initio molecular dynamics investigation of the solvent effect (water) on the...
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...
Ab initio investigations on lattice dynamics and thermal characteristics of ThO2 using Debye–Einstein model
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...
First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP
M.H. Sahafi, M. Mahdavi
In the present study, the density functional theory and the ab initio method in projector augmented...