Marion Nanosystems
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Atomistix Toolkit® Features
News in ATK 2.3
§ Improved and updated two-probe algorithm: calculations now converge faster and
easier
§ New analysis tool for two-probe systems: Transmission eigenvalues and
eigenchannels
§ Geometry optimization algorithms incorporated in the core code:
§ quasi-Newton method
§ molecular dynamics minimization/steepest descent method
§ Geometry optimization for two-probe systems changed to prevent users from
finding the wrong minima
§ equivalentBulkSystem() — a new function that extracts the central region of a two-
probe system as a ready bulk configuration
§ nlPrint() — a new function for formatted printing of NanoLanguage objects
§ Manual improvements:
§ New tutorials demonstrating optimization of two-probe systems and the
use of transmission eigenvalues and eigenchannels
§ Extended tips section with discussions of the convergence of two-probe
systems
§ Minor bug fixes
Features in ATK 2.3
§ Self-consistent first-principles density functional theory (DFT) description of
molecules, periodic systems and two-probe structures
§ Non-equillibrium Green's function (NEGF) algorithm with complex contour
integration for the calculation of electron current under finite bias
§ DFT functionals: LDA & GGA, LSDA & SGGA
§ Geometry optimization: quasi-Newton and molecular dynamics
minimization/steepest descent methods
§ NanoLanguage: a Python-based scripting environment
§ Interactive mode: if started without any script as argument, ATK behaves like
IPython
§ Spin-polarized calculation of current, transmission, and energy spectra
§ Localized numerical SIESTA orbitals for efficient DFT calculations
§ Up to double-zeta double polarized basis functions, generated on-the-fly with
possibility for custom optimization
§ Check prohibits the use of the single-zeta basis set for the noble gases
(since this leads to failed calculations)
§ Parallelized code (MPICH), specifically optimized for transport calculations
(k-point sampling and energy integrals, plus matrix element evaluation)
§ Molecular levels and orbitals, HOMO/LUMO level for molecular systems
§ Band structure, Bloch states, Fermi level for periodic systems
§ Transmission spectrum, density of states (DOS), MPSH orbitals and spatially
resolved DOS for two-probe systems
§ Transmission eigenvalues and eigenchannels
§ Calculation of electron density and effective potentials
§ Current-voltage characteristics of two-probe systems
§ Monkhorst-Pack k-point sampling of crystal and two-probe systems
§ k-point sampling for transmission spectrum/current
§ Initial bulk run: Support for initializing a new calculation based on the density
matrix of a previously converged calculation
§ Simulation of 3-terminal devices with an electrostatic gate through an applied
external potential in the central region
§ Pseudopotentials database for the entire periodic table up to Lr (103)
§ Specification of the electronic temperature (Fermi distribution)
§ Customizable mixing strategies for the self-consistent scheme, with Broyden
or Pulay mixing
§ Different electrode materials in two-probe systems
§ Mulliken population analysis
§ A convertTo() method for units
§ Includes NumPy 1.0
§ Checks of the type, allowed range etc of input parameters to avoid
unnecessary error messages
§ Export of results to NetCDF files with a public format
§ Export of results to vnl files for visualization and analysis in Virtual NanoLab
§ FlexLM license system
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