Quantum ESPRESSO

Quantum ESPRESSO  is the major open-source (set of) code(s) for quantum materials modelling using the plane-wave pseudopotential method; it has been the development platform for such important methodological innovations as Car-Parrinello molecular dynamics and Density-Functional Perturbation Theory.

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SIESTA

SIESTA

SIESTA is a first-principles materials simulation program based on density-functional theory (DFT). It was one of the first codes to enable the treatment of large systems with first-principles electronic-structure methods, which opened up new research avenues in many disciplines.

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Yambo

Yambo

YAMBO is an open-source code that implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE), which allows for accurate prediction of fundamental properties as band gaps of semiconductors, band alignments, defect quasi-particle energies, optics and out-of-equilibrium properties of materials, including nano-structured systems.

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FLEUR: The Jülich FLAPW code family

FLEUR

FLEUR  is a code family for calculating groundstate as well as excited-state properties of solids within the context of density functional theory (DFT). A key difference with respect to the other flagship codes - and indeed most other DFT codes - lies in the treatment of all electrons on the same footing. Thereby we can also calculate the core states and investigate effects in which these states change.

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BigDFT

BigDFT is an electronic structure pseudopotential code that employs Daubechies wavelets as a computational basis, designed for usage on massively parallel architectures. It features high-precision cubic-scaling DFT functionalities enabling treatment of molecular, slab-like as well as extended systems, and efficiently supports hardware accelerators such as GPUs since 2009.

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AiiDA Automated Interactive Infrastructure and Database for Computational Science

AiiDA

AiiDA is a Python materials informatics framework to manage, store, share, and disseminate the workload of high-throughput computational efforts, while providing an ecosystem for materials simulations where codes are automatically optimised on the relevant hardware platforms, and complex scientific workflows involving different codes and datasets can be seamlessly implemented and shared.

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