The Virtual NanoLab for understanding Nanotechnologies
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The Virtual NanoLab for understanding Nanotechnologies Kurt Stokbro Atomistix A/S www.atomistix.com
description
The Virtual NanoLab for understanding Nanotechnologies. Kurt Stokbro Atomistix A/S. www.atomistix.com. “Experiment simply cannot do it alone – Theory and modeling are essential.” “Furthermore, we need to understand the critical roles that surfaces and interfaces - PowerPoint PPT Presentation
Transcript of The Virtual NanoLab for understanding Nanotechnologies
The Virtual NanoLab for understanding Nanotechnologies
Kurt Stokbro
Atomistix A/S
www.atomistix.com
“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 CouncilThe Interagency Working Group on
NanoScience, Engineering and Technology (IWGN, 1999)
Atomistic modeling:A wave on top of the nanotechnology wave
AM is growing in relative importanceAtomic scale modeling R&D expenditurewill grow relatively much faster than expenditures for experimental research
Experimental R&DExpenditures: 50 %
AM R&D Expenditures: 50 %
20352005
2005:20 % AM
80 % experiment
Today’s use of software is limited and primarily for materials,
chemistry and life science applications
Today’s use of software is limited and primarily for materials,
chemistry and life science applications
Materials
Electronics
Chemicals
Life Sciences
Software
NANOTECHNOLOGYAll sectors can benefit from software
NANOTECHNOLOGYAll sectors can benefit from software
Materials
Electronics
Chemicals
Life Sciences
NanotechnologyDesign Automation
Software
Atomistix A/S
www.atomistix.com
Founders/ManagersDr. Jeremy Taylor, Ph.D. in physicsMain developer of McDCAL at McGill University in CanadaCo-developer of TranSIESTAVP (Product Development) of Atomistix
Dr. Thomas Magnussen: Ph.D. in chemical engineering, MBA (INSEAD)25 years experience in science, technology and business developmentCEO of Atomistix
Incorporated November 2003
by four founders/managers
Incorporated November 2003
by four founders/managers
Dr. Kurt Stokbro, Ph.D. in physicsProfessor at Niels Bohr Institute, University of CopenhagenRecognized researcher in the field of atomic scale modelingVP (Business Development) of Atomistix
Prof. Hong Guo, Ph.D. in physics Professor at McGill UniversityRecognized researcher in the fields of charge and spin transport theory, and device modelingVP (Scientific Research) of Atomistix
Atomistix A/S Mail address: Niels Bohr Institute • Rockefeller Complex • Juliane Maries Vej 30 • DK-2100 CopenhagenOffice address: Henrik Harpestrengs Vej 5 • DK-2100 • Copenhagen • DenmarkPhone +45 22874004 • Fax +45 35 32 04 60 www.atomistix.com
Atomistix has attracted a strong team of leading experts in nanotechnology modelingand technology marketing
The team
Today
Montreal
Montreal
Copenhagen
Singapore
Atomistix is pursuing a global strategyEstablishing subsidiaries in Asia and North America
www.atomistix.com
Montreal
Atomistix is establishing distribution channelsaround the world
Japan: Cybernet Systems
China: Hong Cam
Taiwan: Pitotech
World Scientific PublishingWorldwide promotion & marketing
Atomistix’s products
www.atomistix.com
Conventional Density Functional Theory (DFT) solves two kinds of problems:
Finite isolated system
Periodic systems
Molecular device is neither finite nor periodic
Device model:
Gaussian-98
DMOL(accelrys)
VASP
CASTEP(accelerys)
Atomistix Tool Kit (TranSIESTA-C)
toolkittoolkit Development history
1994 2000 2004
SIESTAFORTRANcodeDevelopedby 3 scientificgroups inSpain.
TranSIESTAFORTRAN codeDevelopedat the TechnicalUniversity ofDenmark.
McDCALC codeDeveloped atMcGill University Montreal.
Atomistix Tool Kitand TranSIESTA-CC++ codein development at the Niels Bohr Institute, the Technical University of Denmark, andMcGill University
Reputation of McDcal-Transiesta:• 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.
Atomistix Virtual NanoLab Virtual NanoLab
User-friendly modeling of nanotechnology
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.
Nanoscope Energy Spectrometer
Crystal Grower & Manipulator
Molecule Crystal Two-probe
Market segments Current market Potential market
1. Electronics
Molecular electronics X
Carbon nanotubes X
Semiconductor devices (X)
Spintronics X
Plastic electronics X
2. Equipment
STM and other equipment X
3. Life sciences
Bio molecules X
Bio systems X
4. Chemistry
Surface properties X
Molecular thermodynamics X
5. Material science
General material modelling X
6. Education
Student’s edition X
Atomistix Virtual NanoLab
New developmentsVNL 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 module for Large scale quantum simulations
Goal: 1.000.000 atoms on a supercomputer
MD simulation of 5000 atoms on one CPU, to be released 2005/2006
Further Info: visit our booth
• See DEMO of Virtual NanoLab
• Get the Carbon NanoTube periodic Table
• Get 2 months free trial version of Virtual NanoLab
www.atomistix.com
Applications
www.atomistix.com
Transport in nanotubes
Tube Defect Tube
Stone-Wales defect in (10,10)-nanotube (440 atoms)
Meta stable Ground State
Mozos, PRB 65, 165401
Metal-tube contacts
MCDCAL: J. Taylor, H. Guo, J. Wang, PRB 63, 245407 (2001). J. Taylor, Ph.D thesis (2000);
Tube-tube capacitance(12,0)/(6,6) junction(12,12)-(5,5) nanotube junction
Zero conductance due to angular momentum mismatch
Hong Guo et. Al.
MOS, Spintronics
Silicon - -Cristobalite - Silicon
Si-SiO2-Si interface
Transmission Through Si-SiO2-Si System
0.0
0.5
1.0
1.5
2.0
2.5
-20 -15 -10 -5 0 5 10 15 20
Energy [eV]
Tra
nsm
issi
on
Transmission Si-SiO2-Si interface
•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.
Summary
