The Virtual NanoLab for understanding Nanotechnologies

1. The Virtual NanoLab for understanding Nanotechnologies Kurt Stokbro Atomistix A/S www.atomistix.com

2. “Experiment simply cannot do it alone – Theory and modeling are essential.” “Furthermore, we need to understand the critical roles that surfaces and interfaces play in nanostructured materials” US National Science and Technology Council The Interagency Working Group on NanoScience, Engineering and Technology (IWGN, 1999)

3. AM is growing in relative importance Atomic scale modeling R&D expenditure will grow relatively much faster than expenditures for experimental research Atomistic modeling: A wave on top of the nanotechnology wave AM R&D Expenditures: 50 % 2005: 20 % AM 80 % experiment Experimental R&D Expenditures: 50 % 2005 2035

4. Today’s use of software is limited and primarily for materials, chemistry and life science applications Electronics Life Sciences Materials Chemicals Software

5. NANOTECHNOLOGY All sectors can benefit from software Electronics Life Sciences Nanotechnology Design Automation Software Materials Chemicals

6. Atomistix A/S www.atomistix.com

7. Dr. Jeremy Taylor, Ph.D. in physics Main developer of McDCAL at McGill University in Canada Co-developer of TranSIESTA VP (Product Development) of Atomistix Founders/Managers Incorporated November 2003 by four founders/managers Prof. Hong Guo, Ph.D. in physics Professor at McGill University Recognized researcher in the fields of charge and spin transport theory, and device modeling VP (Scientific Research) of Atomistix Dr. Kurt Stokbro, Ph.D. in physics Professor at Niels Bohr Institute, University of Copenhagen Recognized researcher in the field of atomic scale modeling VP (Business Development) of Atomistix Dr. Thomas Magnussen: Ph.D. in chemical engineering, MBA (INSEAD) 25 years experience in science, technology and business development CEO of Atomistix

8. Today Atomistix A/S Mail address: Niels Bohr Institute • Rockefeller Complex • Juliane Maries Vej 30 • DK-2100 Copenhagen Office address: Henrik Harpestrengs Vej 5 • DK-2100 • Copenhagen • Denmark Phone +45 22874004 • Fax +45 35 32 04 60 www.atomistix.com Atomistix has attracted a strong team of leading experts in nanotechnology modeling and technology marketing The team

9. Atomistix is pursuing a global strategy Establishing subsidiaries in Asia and North America Copenhagen Montreal Singapore Montreal www.atomistix.com

10. Atomistix is establishing distribution channels around the world China: Hong Cam Japan: Cybernet Systems Taiwan: Pitotech Montreal World Scientific Publishing Worldwide promotion & marketing

11. Atomistix’s products www.atomistix.com

12. Conventional Density Functional Theory (DFT) solves two kinds of problems: Periodic systems Finite isolated system VASP CASTEP(accelerys) Gaussian-98 DMOL(accelrys) Device model: Molecular device is neither finite nor periodic Atomistix Tool Kit (TranSIESTA-C)

13. Development history toolkit TranSIESTA FORTRAN code Developed at the Technical University of Denmark. Atomistix Tool Kit and TranSIESTA-C C++ code in development at the Niels Bohr Institute, the Technical University of Denmark, and McGill University SIESTA FORTRAN code Developed by 3 scientific groups in Spain. McDCAL C code Developed at McGill University Montreal. 1994 2004 2000

14. 16 invited talks at international conferences in 2003. Over 30 invited talks at conferences since 2001. Highlights: Invited talk at the March Meeting of American Physical Society, 2002; 2004; invited talk at American Chemical Society 2003; Keynote speaker at Trends in Nanotechnology 2003. Over 30 papers published in high impact journals by the collaboration since 2001. About 100 research groups use the packages and the list is growing. Students hired by: Harvard, Cornell, HP-Labs, NASA, and several other US institutions. Strong interests by industry. Reputation of McDcal-Transiesta:

15. Virtual NanoLab User-friendly modeling of nanotechnology Crystal Two-probe Molecule Crystal Grower & Manipulator Energy Spectrometer Nanoscope Atomistix Tool Kit (ATK) State-of-the-art quantum-mechanical models Density functional theory, non-equilibrium Green’s function, pseudopotentials, numerical basis sets, semi-empirical models, etc. Atomistix Virtual NanoLab

16. Atomistix Virtual NanoLab

17. VNL Components (ease of use, functionality)Molecular electronics builderNanotube builderInterface builderOne-probe surface science Module (STM, LEED, AFM, ... )Solid state experimental module (NMR, XPS, ...) ATK Components (efficiency, accuracy, functionality)SpinDFT functionals (GGA, Full exchange, ...)Parallel versionSemi empirical methods (Extended huckel, AM1, O(N) methodsPAWPW, Gaussian orbitalsTransient transport k·p New developments

18. New module for Large scale quantum simulationsGoal: 1.000.000 atoms on a supercomputer MD simulation of 5000 atoms on one CPU, to be released 2005/2006

19. See DEMO of Virtual NanoLab Get the Carbon NanoTube periodic Table Get 2 months free trial version of Virtual NanoLab Further Info: visit our booth www.atomistix.com

20. Applications www.atomistix.com

21. Transport in nanotubes Tube Defect Tube Stone-Wales defect in (10,10)-nanotube (440 atoms) Meta stable Ground State Mozos, PRB 65, 165401

22. Metal-tube contacts MCDCAL: J. Taylor, H. Guo, J. Wang, PRB 63, 245407 (2001). J. Taylor, Ph.D thesis (2000);

23. Tube-tube capacitance (12,12)-(5,5) nanotube junction (12,0)/(6,6) junction Zero conductance due to angular momentum mismatch Hong Guo et. Al.

24. MOS, Spintronics

25. Si-SiO2-Si interface Silicon - a-Cristobalite - Silicon

26. Transmission Si-SiO2-Si interface

27. Summary • NEGF-DFT implementation ATK allows one to analyze charge transport from atomistic first principles without any phenomenological parameters. • Direct quantitative comparisons can now be made to measured data, on molecules with very large resistances. • ATK is based on a modern code design which allows easy extension to handle many future atomic-scale modeling tasks. • Atomistix Virtual NanoLab provides an intuitive user interface to nanoscale simulations with ATK.