E-CAM
[su_list icon=”icon:check” icon_color=”#FED538″ indent=”0″ class=””]Electronic Structure Modules
ELSI – ELectronic Structure Infrastructure provides and enhances scalable, open-source software library solutions for electronic structure calculations in materials science, condensed matter physics, chemistry, molecular biochemistry, and many other fields. ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory. The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
ELSI deals with the Kohn–Sham eigenvalue problem, which is central to Kohn–Sham density-functional theory, one of the most widely used methods in electronic structure. This problem is often the bottleneck in large scale calculations by high-performance computation and many different algorithms and strategies exist to tackle it. ELSI acts as a unified software interface to access different algorithms and their corresponding implementations. This greatly simplifies the implementation and optimal use of the different strategies.
CoE: E-CAM
Sirius
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is used in production at CSCS to enable QE on GPUs. The library is open-source (BSD 2-clause licence) and is freely available. SIRIUS is written in C++11 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.
CoE: MaX
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. Also, it features a linear-scaling algorithm that employs adaptive Support Functions (generalized Wannier orbitals) enabling the treatment of system of many thousand atoms. The code is developed and released as a software suite made of independent, interoperable components, some of which have already been linked and distributed in other DFT codes.
CoE: MaX
Fleur
FLEUR (Full-potential Linearised augmented plane wave in EURope) 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 MAX-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. FLEUR is based on the full-potential linearised augmented plane wave method, a well established scheme often considered to provide the most accurate DFT results and used as a reference for other methods. The FLEUR family consists of several codes and modules: a versatile DFT code for the ground-state properties of multicomponent magnetic one-, two- and three-dimensional solids. A focus of the code is on non-collinear magnetism, determination of exchange parameters, spin-orbit related properties (topological and Chern insulators, Rashba and Dresselhaus effect, magnetic anisotropies, Dzyaloshinskii-Moriya interaction).
CoE: MaX
Yambo
YAMBO is an open-source code released within the GPL licence. It is suitable to calculate and predict the physical properties of materials related to light-matter interaction. It makes use of ab-initio methods, meaning that the calculated properties do not rely on any adjustable parameters but they are obtained by solving the fundamental equation of quantum mechanics. In particular YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), 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. The code resorts to previously computed electronic structure, usually at the Density Functional Theory (DFT) level and for this reason it is interfaced with two of the most used planewave DFT codes used in scientific community, Quantum ESPRESSO and Abinit.
CoE: MaX
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. SIESTA has become quite popular and is increasingly being used by researchers in geosciences, biology and engineering (apart from those in its natural habitats of materials physics and chemistry). SIESTA‘s efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.
CoE: MaX
Quantum ESPRESSO
Quantum ESPRESSO (Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimisation) is a suite of open-source codes for quantum materials modelling using the plane-wave pseudopotential method; the suite provides a wide set of common fundamental routines and has been the platform for such important methodological innovations as Car-Parrinello molecular dynamics and Density-Functional Perturbation Theory. It is released under the GNU GPL. It implements density-functional theory (DFT) in the plane-wave pseudopotential approach, but it also includes more advanced levels of theory: DFT+U, hybrid functionals, various functionals for van der Waals forces, many-body perturbation theory, adiabatic-connection fluctuation-dissipation theory.
CoE: MaX
