May 14, 2019
Value Proposition
MaX directly addresses the main challenges faced by scientific code groups: ● The successful...
May 14, 2019
Goals
Our goals are achieved by: bringing the most successful and widely used open-source, community...
May 8, 2019
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.
May 8, 2019
CP2K
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include - among the many - DFTB, LDA, RPA, semi-empirical methods and classical force fields.
May 8, 2019
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.
May 8, 2019
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.
May 8, 2019
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.
May 8, 2019
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.
May 8, 2019
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.
May 8, 2019
MaX Help Desk
This is the first entry point to ask for M A X support on questions that are specific to the materials HPC domain.
May 8, 2019
MaX Container technology for HPC system
M A X will document the generation of platform-optimized containers for a selected set of HPC centres offering support for this technology.
May 8, 2019
Simulations on premises and in the cloud
M A X provides a cloud platform for accessible Materials Simulations through AiiDA lab, while also offering Quantum Mobile, a VirtualBox machine that comes with AIIDA and a set of commonly used quantum codes preinstalled
February 18, 2019
Thank You
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February 12, 2019
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