Efficient materials modelling on HPC
- Owner: Roberto Bendinelli
- Created on Jun 27, 2023
Title: Efficient materials modelling on HPC with QUANTUM ESPRESSO, Yambo and BigDFT
Description: Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However, due to the increased complexity of the codes, some extra skills are required from users in order to fully exploit their potential. This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSO, Yambo and BigDFT).
Datasets in the Collection
BigDFT is an open source density functional theory code which uses a Daubechies wavelet basis set which facilitates optimal features of flexibility, performance and precision. In addition to the traditional cubic-scaling DFT approach, BigDFT also contains an approach which scales linearly with the number of atoms, enabling DFT calculations of large systems containing many thousands of atoms which were impractical to simulate even very recently. BigDFT consists of a package suite with a wide variety of features, from ground-state quantities to excited state quantities based on time-dependent DFT and constrained DFT, to potential energy surface exploration techniques. It uses dual space Gaussian type norm-conserving pseudopotentials including those with non-linear core corrections, which have proven to deliver all-electron precision. Its flexible Poisson solver can handle a number of different boundary conditions including free, wire, surface, and fully periodic, while it is also possible to simulate implicit solvents as well as external electric fields. Finally, BigDFT has been designed to exploit HPC from the outset, with a hybrid MPI/OpenMP approach, as well as efficient exploitation of GPUs for hybrid functional calculations.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
Owner: Roberto Bendinelli
Created on Jul 06, 2023
YAMBO is an open-source code implementing first-principles methods based on Green’s function (GF) theory to describe excited-state properties of realistic materials. These methods include the GW approximation, the Bethe Salpeter equation, nonequilibrium GF (NEGF) and TDDFT, allowing for the prediction of accurate quasiparticle energies (e.g. ARPES band structures), linear and non-linear optical properties, capturing the physics of excitons, plasmons, and magnons. It is also possible to calculate temperature-dependent electronic and optical properties via electron-phonon coupling and nonequilibrium and non-linear optical properties via NEGF real-time simulations (pump-probe experiments, etc).
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
Owner: Roberto Bendinelli
Created on Jul 06, 2023
QUANTUM ESPRESSO is one of the most popular suites of computer codes for electronic-structure calculations and materials modelling at the nanoscale, based on density-functional theory, plane waves, and pseudopotentials. It is able to predict and give fundamental insights about many properties of materials, molecular systems, micro and nanodevices, biological systems, in many fields, providing a huge amount of data for data-driven science applications.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European supercomputers.
Owner: Roberto Bendinelli
Created on Jul 06, 2023
QUANTUM ESPRESSO is one of the most popular suites of computer codes for electronic-structure calculations and materials modelling at the nanoscale, based on density-functional theory, plane waves, and pseudopotentials. It is able to predict and give fundamental insights about many properties of materials, molecular systems, micro and nanodevices, and biological systems, in many fields, providing a huge amount of data for data-driven science applications.
ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. 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ENCCS is based in Sweden and provides training and support for accessing and using European supercomputers for free.
If you are a company or public authority based in Sweden please visit enccs.se or contact us at info@enccs.se. We help you use European 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Owner: Roberto Bendinelli
Created on Jun 27, 2023
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