Speed-up of ATK compared to
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1 What s
2 Speed-up of ATK compared to System Speed-up Memory reduction Azafulleroid (molecule, 97 atoms) % 6x6x6 MgO (bulk, 432 atoms, Gamma point) % 6x6x6 MgO (k-point sampling (2,1,1)) % The speed-up measures how many times faster the new version is compared to (a factor 2 means twice faster), while the memory reduction is given in percent (50% means half the memory). 8x8x8 MgO (bulk, 1,024 atoms, Gamma point) % AuSiAu (two-probe, 1,166 atoms*) % * 782 atoms in scattering region, 1,166 in equivalent bulk Speed-up and memory reduction for the two-probe system with 1166 Si and Au atoms. The two distinguishable regimes (breakpoint at 350 ks for the red curve) are the equivalent bulk run and the two-probe calculations, respectively.
3 Supercluster parallel scaling & speedup ATK Model: Au-Si nanowire-au Calculation time (hours) Total calculation time ATK ATK Speedup CPU cores CPU Cores
4 QuantumWise builds new platform Needed to restructure the old software, to get solid foundation for growth Old ATK New ATK
5 Development Functionality New ATK old ATK Time
6 Agile development, short development cycles
7 Releases : Old ATK + VNL : New VNL + ATK-SE : ATK-DFT alfa VNL-beta, ATK-SE update Windows : Redhat : ATK-DFT, VNL release ATK-SE update, LDA+U : Improved accuracy
8 Features ATK versus Electronic structure calculations» SIESTA-based method, plus inclusion of indirect atom pairs for improved accuracy» Up to double-zeta double polarized (DZDP) numerical atomic orbital basis sets, with detailed user control of basis set parameters» Norm-conserving (Troullier-Martins) pseudopotentials provided for all elements, with possibility to use customized pseudopotentials» LDA-PZ, GGA-PBE GGA-revPBE exchange correlation potentials (also spin-polarized)» Fermi level smearing for improved convergence stability» Customizable Broyden/Pulay mixing for selfconsistent scheme» Monkhorst-Pack k-point sampling grids Calculation of» molecular spectra» band structure of periodic structures» Eigenfunctions (molecular orbitals, Bloch functions)» Mulliken population analysis» Real-space electron density and effective potential» Forces (analytic Hellmann-Feynman) Ion dynamics» Quasi-Newton or steepest descent relaxation» Constraints: fixed positions» Nudged Elastic Band (NEB) transition state analysis Transport calculations» Two-probe systems NEGF using the TranSIESTA method (self-energy coupling to semi-infinite leads)» Green's function description of non-equilibrium electron distribution in scattering region» Finite bias» Ability to treat heterogeneous systems through multigrid solution to Poisson's equation» Simulation of electrostatic gate Transport analysis» Transmission coefficients (k-point resolved) and transmission spectrum» Spin-dependent current and conductance/resistance» Transmission eigenvalues and real-space eigenchannels» Surface density of states» Real-space local density of states» Fast evaluation of linear response current» Collinear spin-torque transfer» Molecular Projected Self-Consistent Hamiltonian eigenvalues and real-space eigenfunctions Work-flow control» Store and restore the state of a calculation for deferred analysis, restart, or initialization of a new calculation via the self-consistent density matrix
9 New ATK new features Electrostatic gates, dielectric regions Simulation of charged systems + ambient dielectric constant Fast self-energy calculations, Krylov methods Double-contour integration, stabilize finite bias simulations (go to higher bias) New two-probe model; the to-date most consistent model 3-terminal device Single Electron Transistor
10 New algorithms (1) Electrode self-energies, timings H. H. Sørensen et al., PRB 79, (2009)
11 New algorithms (2) Green s function calculation D. E. Petersen et al., J. Comp. Phys. 227, 3174 (2007)
12 NanoLanguage 2.0 NanoLanguage 1.0 was introduced in 2006» Purpose: map ATK 2.0/TranSIESTA functionality into Python NanoLanguage 2.0 is the next step in the evolution» Goal (for the future): A unified object-oriented platform for all types of atomic-scale simulations Open and efficiency-enhancing» Many more query methods and user functions» Simple, open storage classes» GUI operations become user functions» Unified file format (see next slide) Similar to ASE 2.0» Support for multiple calculators (ATK-SE, DFT, GPAW, ) And many other small and large improvements...!
13 File handling Unified file format» All data stored in NetCDF files» Open format (binary)» User functions for storing and retrieving data from files» No more VNL files VNL interacts directly with file system» File browser in GUI
14 ATK-DFT tentative plan Feature-complete compared to Improved relaxations (already in ) NEB calculations Calculation of stress Improved convergence for two-probe systems, automatic detection of appropriate complex contour Improved analysis: PDOS, current density Improved parallel performance Parallelized memory Spin-polarized LSDA LDA+U
15 ATK-DFT features GGA Ultrasoft pseudopotentials Optimized basis sets Correction for BasisSet superposition error (1-probe) (Non-colinear spin) (Finite-element grids)
16 ATK-SE 2010 Same functionality as ATK-DFT, but with semi-empirical model Force module for relaxations Slater-Koster models (tight binding) New module: ATK-Classical Brenner potentials for C and H EMT potentials for metals
17 VNL Comparison with VNL Bulk Builder Surface Builder Molecular Builder Database Scripter Job Manager 3D viewer (iso-surface, contour plot volume plot) Atomic Manipulator (two-probe builder) (Display of bonds) New Features Custom Builder Custom Analyzer Improved performance Improved workflow Support for several calculators More functionality in instruments (Two probe editor) (Support for easy input/output of external formats CIF, XYZ, old ATK, ) (Visualization of trajectories). Features in () will be available in
18 .com
19 Publication list Full abstracts, links to article source Searchable (also in abstracts) >140 scientific articles published with ATK in 2008/2009 >200 in total (since 2004)
20 quantumwise.com/forum User to user» General discussion forum» Promote publications» Share ideas, tips, scripts Users to QuantumWise» Feature requests» Support channel» Ask questions, search for answers QuantumWise to users» Announcements» Tips & tricks» New features delivered as scripts Active since Dec members 2700 posts 500 topics 40,000 views/months
21
22 Tutorials
23 New features delivered via the Forum Analysis extensions» Bulk DOS» Projected DOS (PDOS)» Symmetry reduction of k-point sampling for transmission & DOS» Effective mass and band gap for semiconductors» I V curves» Atomization energy» Current density Geometry setup and manipulation» Graphene nanoribbons» Nanotubes» Relaxation under bias Plotting tools» K-point resolved transmission» Band structure» Voltage drop Miscellaneous» XYZ file manipulations» Extracting data from VNL files» Converting old ATK files to NanoLanguage
Atomistix ToolKit Virtual NanoLab NanoLanguage. QuantumWise A/S Ver
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