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...
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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....
A software developer position in the field of electronic structure is available at IOM-CNR, funded by the MaX Centre of Excellence for Supercomputing Applications. The position is for one year, renewable for another year. Requirements include...
The 2020 QE developers’ meeting was held on January 16, in Giambiagi room (Adriatico building), ICTP Trieste. Program:
- 10:00-10:15: Introduction (Paolo Giannozzi, UniUdine and CNR-IOM) slides
- 10:15-10:45: Optimization of CPMD and possible porting on QE (Tobias Kloeffel, HPC group at Erlangen Regional Computing...