Quantum package
QUANTUM ESPRESSO Plugin
Features & Capabilities
QUANTUM ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (several types are supported).
Summary
QUANTUM ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It uses Density-Functional Theory,, plane waves, and pseudopotentials to accurately compute many material and nano-structure properties. Some of them are electronic structure, bond lengths, bond angles, primitive cell size and shape, cohesive energy, dielectric properties, vibrational properties, magnetic properties, etc.
QUANTUM ESPRESSO technology is well suited for problems in materials science, surface chemistry and materials engineering involving solids, molecules, surfaces and interfaces of a wide range of materials such as conductors, semiconductor and insulators.
This type of simulations allows to study large systems in the areas of catalysis and surface chemistry.
References
- P Giannozzi, et al., J. Phys. Condens. Matter 29, 465901 (2017)
- P. Giannozzi, et al., J. Phys. Condens. Matter 21, 395502 (2009)
Summary
