29.3k citations · 29.4k across the 7 of their papers we have counts for
7 papers
QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
Simone Fioccola, Luigi Giacomazzi, Davide Ceresoli +3
Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its s…
SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
Miha Gunde, Nicolas Salles, Luca Grisanti +2
Point Group (PG) symmetries play a fundamental role in many aspects of theoretical chemistry and computational materials science. With the objective to automatize the search of PG…
IRA: A shape matching approach for recognition and comparison of generic atomic patterns
Miha Gunde, Nicolas Salles, Anne Hémeryck +1
We propose a versatile, parameter-less approach for solving the shape matching problem, specifically in the context of atomic structures when atomic assignments are not known a pri…
Enhancement of DFT-calculations at Petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations
Nicola Varini, Davide Ceresoli, Layla Martin-Samos +2
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been…
Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
Andrea Ferretti, Giuseppe Mallia, Layla Martin-Samos +4
The non-resonant tunneling regime for charge transfer across nanojunctions is critically dependent on the so-called β parameter, governing the exponential decay of the current as t…
Silicon Nanocrystallites in SiO2 Matrix: The Role of Disorder and Size
Roberto Guerra, Ivan Marri, Rita Magri +4
We compare, through first-principles pseudopotential calculations, the structural, electronic and optical properties of different size silicon nanoclusters embedded in a SiO2 cryst…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…