29.3k citations · 40.1k across the 21 of their papers we have counts for
4 papers · 1 filter
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
Guilherme A. Ribeiro, Lorenzo Paulatto, Raffaello Bianco +3
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature s…
X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
N. Bouldi, N. J. Vollmers, C. G. Delpy-Laplanche +8
An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge r…
Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
Raffaello Bianco, Ion Errea, Lorenzo Paulatto +2
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic im…