From the 1 of 11 linked papers with an AI index.
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11 papers
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…
Fast hybrid density-functional computations using plane-wave basis sets
Ivan Carnimeo, Stefano Baroni, Paolo Giannozzi
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for…
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-…
Positional disorder in ammonia borane at ambient conditions
E. Welchman, P. Giannozzi, T. Thonhauser
We solve a long-standing experimental discrepancy of NHBH, which---as a molecule---has a threefold rotational axis, but in its crystallized form at room temperature shows a…
Thermal properties of materials from ab-initio quasi-harmonic phonons
Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev
This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some…