First-principles codes for computational crystallography in the Quantum-ESPRESSO package

The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential description of the electronic ground state and are ideally suited for structural optimizations (both at zero and at finite temperature), linear response calculations (phonons, elastic constants, dielectric and Raman tensors, etc.) and high-temperature molecular dynamics. Examples of applications of the codes included in the package are briefly discussed.

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Efficient and insightful descriptors for representing molecular and material space

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Efficient and insightful descriptors for representing molecular and material space

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy