An ab initio molecular dynamics investigation of the solvent effect (water) on the...
2 weeks, great lectures and hands-on, 135 participants and up to 350 in streaming. The MaX School on Advanced Materials and Molecular Modelling with
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... 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... M.H. Sahafi, M. Mahdavi In the present study, the density functional theory and the ab initio method in projector augmented... 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... MaX centre is announcing a webinar on QE and new HPC systems based on GPUs. For more details and registering go to A software developer position in the field of electronic structure is available at IOM-CNR, funded by the MaX Centre of... The 2020 QE developers’ meeting was held on January 16, in Giambiagi room (Adriatico building), ICTP Trieste. Program:
Ab initio investigations on lattice dynamics and thermal characteristics of ThO2 using Debye–Einstein model
First principles study on phonon dispersion, mechanical and thermodynamic properties of ThP
How to use [QuantumESPRESSO] on GPU based HPC systems
Software engineer position for [QuantumESPRESSO]
Developers meeting 2020
Quantum ESPRESSO V.6.5