Fwd: Nanoscale simulation & Material science software on DFT, SE & Classical potential for simulating nanostructure like CNTs, Graphene Nanoribbon, Nano-MOSFET, SET etc.

[Mk Jayaraj]

any one interested in thiayarajs software

they will provide free domo

regards
jayaraj

---------- Forwarded message ----------
From: Arun Dubey <ar...@ims-india.org>
Date: Fri, Jul 21, 2017 at 3:22 PM
Subject: Nanoscale simulation & Material science software on DFT, SE & Classical potential for simulating nanostructure like CNTs, Graphene Nanoribbon, Nano-MOSFET, SET etc.
To: jayar...@gmail.com, m...@cusat.ac.in

Dear Sir,

We would like to introduce ourselves as the representative of Quantum Wise Inc. in India for sales and technical support.

Virtual NanoLab (VNL) with Atomistix ToolKit 2017(ATK) is a general-purpose atomic-scale modelling platform that combines a wide range of methods and models, which can be used to study electronic structure and transport problems, or perform molecular dynamics calculations. ATK can compute electrical, optical, mechanical and many other properties of nanostructures and materials. VNL is an easy-to-use graphical user interface which makes it simple to carry out the tasks, while a Python programming interface enables experienced users to efficiently implement complex work-flows and perform advanced data analysis. VNL can also act as an standalone interface to other codes, with capabilities to build geometries and set up calculations, and read and plot output results produced by VASP, LAMMPPS, ABINIT, QuantumEspresso, etc. Users can furthermore extend the capabilities and interfaces of the package by implementing their own plugins to support additional file formats, combine and plot data in other ways, set up new types of structures, and so on.  The software is actively used in a wide range of application areas such as:   Molecular electronics Carbon nanotubes and graphene Nanowires Computational material science   Bulk and nanoscale semiconductors Surface electrochemistry Magnetic systems   VNL can also act as an standalone interface to other codes, with capabilities to build geometries and set up calculations, and read and plot output results produced by VASP, ABINIT, QuantumEspresso, etc. Users can furthermore extend the capabilities and interfaces of the package by implementing their own plugins to support additional file formats, combine and plot data in other ways, set up new types of structures, and so on. ATK and VNL are constantly developed. Check out our news section for more detailed information on product updates.   Contents: ·         ATOMIC-SCALE COMPUTATIONAL METHODS ·         NEGF TRANSPORT AND SURFACE CALCULATIONS + ANALYSIS ·         ELECTRONIC STRUCTURE ·         ION & MOLECULAR DYNAMICS (MD) ·         GRAPHICAL USER INTERFACE: VNL ·         PLATFORM SUPPORT   ·         ATOMIC-SCALE COMPUTATIONAL METHODS LCAO-based Density Functional Theory (DFT) Numerical atomic orbital basis sets (SIESTA type) Inclusion of indirect atom pairs for improved accuracy Norm-conserving Troullier-Martins pseudopotentials | FHI/HGH/OMX/SG15 potentials provided for almost all elements of the periodic table, including semi-core potentials for many elements OMX and SG15 potentials are fully relativistic Over 300 LDA/GGA exchange-correlation functionals via libXC Including Meta-GGA for accurate band gap calculations of semiconductors and insulators van der Waals models (DFT-D2 and DFT-D3) | Non-collinear, restricted and unrestricted (spin-polarized) calculations | Spin-orbit coupling Hubbard U term in both LDA and GGA (also spin-dependent) "Dual", "on-site", and "shell-wise" models Semi-empirical "pseudopotential projector shift" method to tune band gaps of semiconductors | Counterpoise correction for basis set superposition errors (BSSE) Ghost atoms (vacuum basis sets) for higher accuracy in the description of surface and vacancies Virtual crystal approximation (VCA) | All-electron DFT method: FHI-aims | The ATK package includes a precompiled, parallel version of FHI-aims, a leading all-electron code Control FHI-aims from Python and set up calculations from the graphical user interface Visit the FHI-aims page for details on FHI-aims features Plane wave DFT method The ATK package includes a precompiled, parallel version of ABINIT, a leading plane-wave code Control ABINIT from Python and set up calculations from the graphical user interface Visit the ABINIT homepage for details on ABINIT features Semi-empirical tight binding DFTB-type model, 30 different parameter sets are shipped with the product, and more can be downloaded and used directly Interface for input of user-defined Slater-Koster parameters; built-in models for group IV and III-V semiconductors Extended Hückel model with over 300 basis sets for (almost) every element in the periodic table Spin polarization term can be added via internal database of spin-split parameters Noncollinear spin | Spin-orbit interaction (parameterized) | Hartree term for self-consistent response to the electrostatic environment All models adapted for self-consistent calculations Specialized features Initialization of a new calculation via the self-consistent density matrix of a converged one (with automatic spin alignment) Initialization of noncollinear spin calculations from collinear or spin-unpolarized ones for improved convergence | Custom initial spin-filling schemes Odd/even k-point grids (Monkhorst-Pack or edge-to-edge zone filling), Gamma-centered or with custom shifts | Fractional hydrogen pseudopotentials and basis sets (for surface passivation) Low-level interface to extract Green's function, Hamiltonian, overlap matrices, self-energies, etc. | Delta test module for benchmark of pseudopotential/basis set accuracy | Flexible and customizable verbosity framework to control the level of output to the log files | Region-dependent "c" parameter for TB09 Mega-GGA | Performance options | Consistent use of "best in class" standard libraries/algorithms like Intel MKL, ELPA, PETSc, SLEPc, ZMUMPS and FEAST Proprietary sparse matrix library Distributed memory options Multi-level parallelism for scaling to a very large number of MPI processes for various types of calculations Caching of data for higher memory usage vs. faster performance - or opposite Use disk space instead of RAM to store grids for Poisson solver instead of recomputing PEXSI solver for O(N) calculations of very large systems (10,000+ atoms in DFT); cf. http://arxiv.org/abs/1405.0194| Classical empirical potentials (ATK-Classical) ·         Over 160 bond-order potentials included o    Two/three-body potentials: Lennard-Jones (various versions), Coulomb (various versions), Stillinger-Weber, Tersoff (various versions), Brenner, Morse, Buckingham, Vessal, Tosi-Fumi, user-defined tabulated | o    Many-body: EAM, MEAM, Finnis-Sinclair, Sutton-Chen, charge-optimized many-body (COMB) | o    Polarizable: Madden/Tangney-Scandolo, core-shell | o    ReaxFF o    ReaxFF+ (from AQcomputare) ·         Coulomb solvers o    Ewald (smooth particle mesh), DSF, Debye, simple pairwise ·         Interface for adding your own or literature potential of any of the above types ·         Support for custom combinations of potentials o    E.g. use a Stillinger-Weber potential with a Lennard-Jones term to account for van der Waals interaction o    Several such potentials from literature are already provided: Pedone, Guillot-Sator, Marian-Gastreich, Feuston-Garofalini, Matsui, Leinenweber, Madden, and more ·         Parallelized via OpenMP for optimal multicore performance (MPI parallelization in implementation) Electrostatic models ·         Poisson equation solvers o    FFT for periodic systems o    Multigrid method for systems including metallic/dielectric regions (see below) o    FFT2D Poisson solver for transport (multigrid in transport direction, FFT transversely) o    Multipole expansion for molecules o    "Direct" solver, parallelized in memory, for large-scale systems o    Dirchlet, von Neumann, or periodic boundary conditions can be specified independently in each direction| ·         Metallic gate electrodes and dielectric screening regions o    Allows for computation of transistor characteristics (gated structures) as well as charge stability diagrams of single-electron transistors ·         Local atomic shifts o    Simulate external fields ·         Implicit solvent model ·         Support for charged systems ·         Compensation charges o   Mimic charge doping o   Passivate surface atoms       NEGF TRANSPORT AND SURFACE CALCULATIONS + ANALYSIS These models can be combined with all DFT or semi-empirical methods in ATK ·         NEGF method for two-probe systems o    Non-equilibrium Green's function (NEGF) description of the electron distribution in the scattering region, with self-energy coupling to two semi-infinite leads (source/drain electrodes) o    Open boundary conditions (Dirichlet/Dirichlet) allows application of finite bias between source and drain for calculation of I-V curve o    Includes all spill-in contributions for density and matrix elements o    Use of electronic free energy instead of total energy, as appropriate for open systems o    Ability to treat two-probe systems with different electrodes (enables studies of single interfaces like metal-semiconductor or p-n junctions, for instance) o    Ability to add electrostatic gates for transistor characteristics (see above under "Electrostatic models") ·         NEGF method for single surfaces | o    NEGF description of the surface layers, with self-energy coupling to a semi-infinite substrate (replaces the slab approximation with a more physically correct description of surfaces) o    Appropriate boundary conditions for infinite substrate and infinite vacuum above the surface, both for zero and finite applied bias on the surface ·         Performance and stability options o    Scattering states method for fast contour integration in non-equilibrium (finite bias) o    O(N) Green’s function calculation and sparse matrix description of central region o    Double or single semi-circle contour integration for maximum stability at finite bias o    Ozaki contour integration to capture deep states | o    Sparse self-energy methods to save memory | o    Adaptive (non-regular) k-point integration for transmission coefficients | ·         Calculation of I-V curves [...] o    Elastic, coherent tunneling transport o    Quasi-inelastic (LOE) and fully inelastic (XLOE) electron-phonon scattering | 1.     Works with any combination of methods for the electronic and ionic degrees of freedom (DFT, tight-binding, DFTB, classical potentials) 2.     Inelastic transmission spectrum (IETS) analysis | ·         Deep-level analysis of transport mechanisms o    Transmission coefficients (k-point/energy resolved) o    Monkhorst-Pack or edge-to-edge zone filling k-point scheme, or sample only part of the Brillouin zone for detailed information | o    Spectral current | o    Transmission spectrum, eigenvalues, and eigenchannels o    Device density of states, also projected on atoms and angular momenta o    Voltage drop o    Molecular projected self-consistent Hamiltonian (MPSH) eigenvalues o    Current density and transmission pathways o    Spin-torque transfer (STT) for collinear/non-collinear spin o    Atomic-scale band diagram analysis via LDOS or device DOS | ·         Transport properties of fully periodic systems o    Complex band structure o    Bulk transmission spectrum   ELECTRONIC STRUCTURE Read more... Band structure o    Project onto atoms and angular momenta Molecular spectra Projected molecular spectra for periodic systems Density of states (DOS) Projection onto atoms and angular momenta Mulliken populations Real-space 3D grid quantities Electron density Effective potential Full Hartree or Hartree difference potential | Exchange-correlation potential Full Electrostatic or electrostatic difference potential | Molecular orbitals Electron localization function (ELF) Bloch functions Total energy With entropy contribution Polarization and piezoelectric tensor (Berry phase) Optional internal ion relaxation Effective mass analysis 2nd order perturbation theory or analytic tensor | Bader charges Effective band structure (zone unfolding for supercells) | Optical properties Kubo-Greenwood formalism for linear optical properties ·         Calculation of optical adsorption, dielectric function, refractive index, etc.   Optical properties Kubo-Greenwood formalism for linear optical properties Calculation of optical adsorption, dielectric function, refractive index, etc.   ION & MOLECULAR DYNAMICS (MD) Read more... Quasi-Newton LBFGS and FIRE methods for geometry and unit cell optimization (forces and stress) Simultaneous optimization of forces and stress | Optimize structure to specified target stress (hydrostatic or tensor) | Pre/post step hooks for custom on-the-fly analysis | Computation of dynamical matrix Phonon band structure, DOS, and thermal transport Compute and visualize phonon vibration modes Compute the Seebeck coefficient, ZT, and other thermal transport properties by combining ionic and electronic results Geometry optimization of device structures (also under finite source–drain bias) | Calculation of transition states, reaction pathways, and energies Nudged elastic bands (NEB) method, enhanced version developed in-house | Climbing image method Pre-optimized path using the image-dependent pair potential (IDPP) method Parallelized over images | Molecular dynamics | 1.     State-of-the-art MD engine, developed from scratch by QuantumWise | 1.     Runs with DFT, semi-empirical models, or classical potentials 2.     All thermostats and barostats support linear heating and cooling 3.     All barostats support isotropic and anisotropic pressure coupling and linear compression All relevant thermostats and barostats 1.     NPT with stress mask | 2.     NVT Nosé-Hoover with chains | 3.     NVE Velocity Verlet 4.     NVT/NPT Berendsen 5.     Martyna-Tobias-Klein barostat | 6.     Langevin Several options for initialization of velocities Pre/post step hooks in Python for custom on-the-fly analysis or custom constraints Flexible contraints Fix atoms Separate X, Y, Z constraints | Fix center of mass in MD Constrain Bravias lattice type (even when target stress is applied) | Partial charge analysis Visualization of velocities | Interactive analysis tool for trajectory (and single configuration) properties (also for imported trajectories from LAMMPS, VASP, etc) | radial/angular distribution function velocity autocorrelation local mass density profile coordination number mean-square displacement nearest neighbor number neutron scattering factor velocity/kinetic energy distribution local structure analysis (Voronoi type) centrosymmetry In scripting, the above analysis can be performed very efficiently for a selected subset of atoms, also in very large structures Mechanical properties Forces and stress (analytic Hellmann–Feynman) Elastic constants Local stress Global optimization Genetic algorithm for crystal structure prediction | Adaptive Kinetic Monte Carlo (AKMC) | Long time scale molecular dynamics for finding unknown reaction mechanisms and estimating reaction rates Harmonic transition state theory (HTST) analysis of transition rates Two options: detailed analysis via phonon partition function, or quick estimate via curvature of NEB path Export movies of MD trajectories, phonon vibrations, NEB paths, etc. Electron-phonon interaction | Extract electron-phonon coupling matrix elements Compute deformation potentials and conductivity/mobility tensor, via the Boltzmann equation, with k-point and/or only energy-dependent relaxation times Compute Hall coefficient and Hall conductivity tensor, Seebeck coefficient and ZT, first moment, and thermal conductance |   GRAPHICAL USER INTERFACE: VNL ·         Atomic geometry builder for molecules, crystals, nanostructures and devices o    Bulk tools: symmetry information tool, supercells, Crystal Builder, etc. o    Surface cleaver and interface builder o    Icosahedron builder plugin | o    NEB tools: set up path, edit images collectively or individually o    Create device structures for transport calculations o    Builders for nanostructures like graphene, nanotubes, nanowires o    Molecular builder | o    Polycrystalline builder o    Passivation tool for surfaces o    Import/export of most common atomic-scale modeling file formats, extendable by plugins |  by inclusion of OpenBabel o    Packmol plugin | ·         Databases o    Internal structure library with several hundred basic molecules and crystal structures o    Interface to query the Crystallography Online Database | ·         Easy setup of calculations, even advanced work-flows o    Full range of functionality for ATK DFT, SemiEmpirical, Classical, FHI-aims | o    Basic functionality of ABINIT ·         Viewer for 3D data o    High-performance shader-based rendering engine for very large data sets (1M+ atoms and bonds) | o    Isosurfaces, isolines, and contour plots, with graphical repetition with data range control | o    Control atom color, size, transparency, etc. | o    Polyhedral rendering of crystals | o    Voxel plot (point cloud) rendering of 3D grids | o    3D extrusion of contour plans | o    3D scene control, multiple light sources | o    Brillouin zone explorer | o    Export images in most common graphical formats o    Export (and import) CUBE or simple xyz data files for external plotting o    Export movies of MD trajectories, phonon vibrations, NEB paths, etc o    Auto-rotated views can be exported as animated GIFs ·         Project management o    Organize data files into projects o    Easily transfer projects between computers, or share with other users o    Overview all data in a project, or focus on particular subsets, then combine data sets from different files for advanced analysis ·         Editor o    Search-and-replace o    Syntax highlighting o    Python code completion o    Select font | ·         Job Manager | o    Submit jobs from the GUI to local or remote machines o    Local modes: serial, threaded, and parallel o    Remote modes: Torque/PBS and direct execution (no queue) o    Automatically copies input and output files to remote resources §  No server-side daemon required, all is controlled by the client §  Requires only SSH access from client to server §  Additional queue types can be added by plugins ·         Python scripting interface, directly coupled to GUI o    Can also be used interactively o    Parallel scheduler | o    Includes PyQt4 | o    PyMatGen included (pre-compiled) | ·         Support for external codes o    VASP |  §  Input file generation via interactive scripter, supporting most VASP functionality §  Add custom lines to and preview the INCAR file | §  Read data files for plotting and data analysis (OUTCAR, CONTCAR, CHGCAR, DOSCAR, EIGENVAL, CHG, PARCHG, ELFCAR, XDATCAR) §  Plot band structures, DOS, etc. §  Generate initial NEB paths using the IDPP method §  Set up constraints | §  Visualize NEB paths and barriers §  Import and analyze MD trajectories | §  Visualize vibrational modes | o    QuantumESPRESSO §  Scripter for advanced input file generation | §  Read and plot charge densities, DOS, band structures | o    GPAW| §  Scripter for advanced input file generation §  Read and plot charge densities o    LAMMPS | §  Create and export advanced structures §  Import trajectories to make movies, calculate local structure, plot RDF, etc | o    Plugin API §  Users can write addons and plugins in Python, using our API to add new functionality to VNL §  Add support for additional external codes §  Add new features to the Builder (anything from simple operations to fully interactive widgets) §  Import/export of structures in external file formats §  Add new data analysis capabilities and plot types §  Add-on manager for installing plugins from server | o    MBNExplorer import/export | o   CCLib included, for importing files from various quantum chemistry codes |   PLATFORM SUPPORT ·         Self-contained binary installer - no compilation needed, no external library dependencies beyond standard OS packages o    ATK (calculations) and VNL (GUI) available for Windows, Linux (64-bit only) o    Provides a complete, standard Python environment with optimized libraries like  numpy/scipy/ScaLAPACK (based on MKL), matplotlib/pylab, SSL bindings, PyQt, etc. | ·         MPI parallelization (Windows/Linux) o    Support for MPICH2 (Ethernet), MVAPICH2 (Infiniband), Intel MPI ·         OpenMP threading on multi-core processors o    ATK is compiled with the Intel Math Kernel Library (MKL) ·         Floating license system (LM-X from X-Formation)

I will be pleased to provide additional details as desired. Thanks.

Regards

Thanks & Regards,

ARUN DUBEY

Application Engineer

Integrated Microsystem

C-210, Basement, Mayfield Gardens, Sector -50

GURGAON-122002 (HR) INDIA

Ph: 91 124 4118103

Fax: 91 124 2309384

Cell: 91 9650258338

Email: ar...@ims-india.org

Web: www.ims-india.org

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--

Dr.M.K.Jayaraj
Professor,
Department of Physics
Cochin University of Science and Technology

Kochi 682022, India
http://physics.cusat.ac.in/people/faculty/faculty_mkj.html