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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentialsExpand
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
In this work we reexamine the LDA+U method of Anisimov and coworkers in the framework of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is adopted. TheExpand
Spin-state crossover and hyperfine interactions of ferric iron in MgSiO(3) perovskite.
Using density functional theory plus Hubbard U calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O(3) perovskite, the major mineral phase in Earth's lower mantle, has high-spin ferric ironExpand
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Quantum EXPRESSO 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-functional theory,Expand
Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems
The aim of this review article is to assess the descriptive capabilities of the Hubbard-rooted LDA+U method and to clarify the conditions under which it can be expected to be most predictive. TheExpand
Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle.
We have determined by means of first principles quasiharmonic calculations the elastic constants and acoustic velocities of MgSiO3 perovskite, the most abundant mineral of the Earth's lower mantleExpand
THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI
Abstract The Li intercalation potential of LiMPO 4 and LiMSiO 4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA +  U method. It is found that this approach is considerably more accurateExpand
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) were calculated usingExpand
Structural, electronic, and magnetic properties ofFe2SiO4fayalite: Comparison of LDA and GGA results
We present a first principle investigation of the structural, electronic and magnetic properties of Fe 2 SiO 4 Fayalite, the iron-rich end member of the (Mg,Fe) 2 SiO 4 olivine solid solution,Expand
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