Software codes - Psi- k. Here is a list of software codes that may be used to perform the sort of research of interest to the Psi- k community. Links to home pages are given where possible, together with a short description and some details about licensing. If you are an author or user of one of the codes here, or of a code that should be listed here but isn’t, please contact us if you wish to update the information we provide: ABINITABINIT is a package whose main program allows one to find the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within density functional theory (DFT), using pseudopotentials and a plane- wave basis. Excited states can be computed within time- dependent density functional theory (for molecules), or within many- body perturbation theory (the GW approximation). In addition to the main ABINIT code, various utility programs are provided.(Licence Details: ABINIT is distributed under the GNU General Public Licence)Download the ABINIT package.
Atomistix Tool. Kit. A combination of density functional theory and non- equilibrium Green’s function methods makes Atomistix Tool. Kit an efficient and powerful tool for calculating and understanding intrinsic properties of nanoscale systems. Atomistix Tool. Kit is a further development of the Tran.
SIESTA method. Download the Atomistix Tool. Kit. BANDBAND, which is part of the Amsterdam Density Functional (ADF) package, is a full- potential LCAO DFT code for general periodicity: molecules, linear chains, surfaces, and solids.
This page gives an overview of our CrystalMaker crystal and molecular structures visualization software for Mac and Windows.
We proudly announce that the 2000 th license of WIEN2k was granted free of charge to Prof. Gopalan Srinivasan, Oakland University, USA. We would also like to take the.
BAND uses Slater and numerical orbital basis sets, which can be all- electron. Relativistic effects are included through the accurate ZORA method (scalar and spin- orbit effects). BAND is an accurate code that can reliably deal with systems in the whole periodic table. BAND can calculate optical spectra using Time- Dependent DFT. Academic pricing information is available from http: //www.
Download BAND. Big. DFTBig. DFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation).
GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions. CASINOCambridge University quantum Monte Carlo software for highly accurate total energy calculations for finite and periodic systems. Freely available: see vallico. CASTEPCASTEP is a quantum mechanics module used to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals.
It enables the user to perform first- principles quantum mechanics calculations to explore: properties of crystalline materials (semiconductors, ceramics, metals, minerals, zeolites etc); properties of surfaces, and surface reconstructions; chemistry of surfaces; electronic structure (band- structures and densities of states); optical properties of crystals; properties of point defects (e. The Bloch functions of the periodic systems are expanded as linear combinations of atom- centred Gaussian functions. Powerful screening techniques are used to exploit real space locality.
The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids. The program can automatically handle space symmetry (2. Point symmetries compatible with translation symmetry are provided for molecules. Input tools allow the generation of a slab (2.
The ADF Modeling Suite is user-friendly computational chemistry software to advance your research in all areas of chemistry and materials science. CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of. A WYSIWYG 2D plotting tool for the X Window System and M*tif. Ports to other systems (including windows) are also available. Features overview, full documentation. Industry Solution Experiences. Integrating people, resources, processes, data, and interfaces for improved efficiency and collaboration.
D system) or a cluster (0. D system) from a 3. D crystalline structure, the elastic distortion of the lattice or the creation of a supercell with a defect . The program can perform Restricted Closed Shell, Restricted Open Shell, and Unrestricted calculations. All- electron and valence- only basis sets with effective core pseudo- potentials are allowed.(Licence Details: Sign a licence agreement and pay licence fee of acadmic/non- profit/for- profit EUR 7.
Download CRYSTAL. ELK FP- LAPW Code. An all- electron full- potential linearised augmented- plane wave (FP- LAPW) code with many advanced features. Written originally at Karl- Franzens- Universit. The code is freely available under the GNU General Public License. Download the ELK FP- LAPW code. Exciting. Exciting is developer- friendly through a clean and fully documented programming style, a modern source- code management, a dynamical build system, and automated tests.
At the same time it is user- friendly, comprising various tools to create and validate input files and to analyze results. Download Exciting. FHImd. FHImd is a density functional theory program package employing pseudopotentials and a plane- wave basis set. This program was first publicly released in 1. In 1. 99. 8, a new release called FHI9. The code has been successfully applied in more than 1.
Licence Details: Available for free)Download FHImd. FHI- aims. FHI- aims (the “Fritz- Haber- Institute ab initio molecular simulations” package) is an efficient, accurate implementation of all- electron density functional theory and beyond based on numeric atom- centered orbital basis sets. Hierarchical basis sets for all elements are provided from fast “light” settings up to the me.
V- converged total energy limit (for ground state DFT). Beyond standard DFT- LDA and - GGA, the code supports (for cluster geometries) hybrid functionals, Hartree- Fock, and post- Hartree- Fock methods such as MP2 and RPA, as well as GW corrections for single (quasi- )particle states. For ground- state DFT, molecular and periodic systems are supported on equal footing, including structure relaxation and ab initio molecular dynamics.
The code scales well with system size (up to thousands of atoms) and on massively parallel computer platforms up to thousands of CPUs (e. IBM Blue Gene). A description of the underlying algorithms can be found here: http: //dx. Licence Details: FHI- aims is not public domain – if you are interested in this package please follow the directions at the project website)FPLOThe FPLO package is a full- potential local- orbital minimum- basis code to solve the Kohn- Sham equations on a regular lattice using the local spin density approximation (LSDA).
The situation of a chemically disordered structure is covered by a CPA solver, relativistic effects can be treated in a related 4- component code, and the LSDA+U formalism is implemented.(Licence Details: Licence needs to be signed and returned and a fee of EUR 4. GPAWGPAW is a density- functional theory (DFT) Python code based on the projector- augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real- space uniform grids and multigrid methods, atom- centered basis- functions or plane- waves.
GPAW is released under the GNU Public License version 3 or any later version. Everybody is invited to participate in using and developing the code.(link to Installation guidehttps: //wiki.
JDFTx. JDFTx is a plane- wave density functional code designed for Joint Density Functional Theory (JDFT), a framework for ab initio calculations of electronic systems in contact with liquid environments. JDFTx evolved from an earlier in- house research code in the Arias research group at Cornell called DFT++, but at this point has been almost entirely rewritten in a modern object oriented framework taking advantage of C++1. CUDA for leveraging the computational power of GPUs. Unlike most other electronic structure codes, JDFTx performs total energy minimization using analytically continued energy functionals implemented within the algebraic formulation described in the above references, rather than density- mixing SCF schemes. Hence our motto “Our SCF never diverges, because we don’t do SCF“.
This might be advantageous for vanilla DFT calculations in some cases (try your problematic systems out!), but it is quite important for reliable convergence in the presence of liquids, particularly with charged systems. Download JDFTx. LMTOLinear- muffin- tin- orbital programs.
Its central part is the propagation of the TDKS orbitals in real time and real space. It is particularly geared to the calculation of nonlinear (and of course also linear) optical properties. It also allows for the classical motion of ions and it includes relativistic effects. The code currently works for finite systems.
The implementation for systems periodic in one dimension and finite in the two other dimensions (i. The implementation for 3. D periodic solids and the calculation of transport properties are currently in progress.(Licence Details: distributed under the GNU General Public Licence)Download OCTOPUS.
Onetep. ONETEP (Order- N Electronic Total Energy Package) is a linear- scaling code for quantum- mechanical calculations based on density- functional theory. Obtain a Onetep licence. PEtot. PEtot code is a plane- wave pseudopotential DFT code for large system calculations. It uses both norm- conserving and ultrasoft pseudopotentials.
It deploys three levels of parallelization: on planewave G- vector, on band index, and on k- points. It has several options for wave function solutions, including band- by- band, all- band conjugate gradient, and all band DIIS method. It can be scaled to thousands of processors. It can calculate both periodic systems and isolated systems (for Poission equation).
It can be used to relax the atomic positions. It is written in Fortran. MPI for communications. The source codes are available for download.
A norm- conserving pseudopotential library generated from J. L. Martins’s program and an ultrasoft pseudopotential library generated from D. Vanderbilt’s program are also included in the downloadable package.
Download PEtot. PHONThe program PHON calculates force constant matrices and phonon frequencies in crystals.
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