Advanced capabilities for materials modelling with Quantum ESPRESSO
Abstract Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, base...
Publications
View AllQ<scp>uantum</scp> ESPRESSO toward the exascale
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane wave...
Reproducibility in density functional theory calculations of solids
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challe...
Direct observation of Young’s double-slit interferences in vibrationally resolved photoionization of diatomic molecules
Vibrationally resolved valence-shell photoionization spectra of H 2 , N 2 and CO have been measured in the photon energy range 20–300 eV using third-generation synchrotron radia...
From double-slit interference to structural information in simple hydrocarbons
Significance Electrons emitted from equivalent centers in isolated molecules via the photoelectric effect interfere, providing an atomic-scale equivalent of the celebrated Young...
Affiliated Researchers
Institution Info
- Type
- facility
- Country
- IT
- Publications
- 5
- Citations
- 10,124
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- ROR
- https://ror.org/00yfw2296