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 Council
The Interagency Working Group on
NanoScience, Engineering and Technology
(IWGN, 1999)
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
2005:
20 % AM
80 % experiment
2005
AM R&D
Expenditures: 50 %
Experimental R&D
Expenditures: 50 %
2035
Today’s use of software is
limited and primarily for materials,
chemistry and life science applications
Electronics
Materials
Life Sciences
Chemicals
NANOTECHNOLOGY
All sectors can benefit from software
Electronics
Life Sciences
Nanotechnology
Design Automation
Software
Materials
Chemicals
Atomistix A/S
www.atomistix.com
Founders/Managers
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
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
Incorporated
November 2003
by four
founders/managers
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
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
Atomistix is pursuing a global strategy
Establishing subsidiaries in Asia and North America
Copenhagen
Montreal
Montreal
www.atomistix.com
Singapore
Atomistix is establishing distribution channels
around the world China:
Hong Cam
Japan:
Cybernet
Systems
Taiwan:
Pitotech
Montreal
World Scientific Publishing
Worldwide promotion & marketing
Atomistix’s products
www.atomistix.com
Conventional Density Functional Theory
(DFT) solves two kinds of problems:
Periodic systems
Finite isolated system
Gaussian-98
VASP
CASTEP(accelerys)
DMOL(accelrys)
Device
model:
Molecular device is
neither finite nor
periodic
Atomistix Tool Kit
(TranSIESTA-C)
toolkit
SIESTA
FORTRAN
code
Developed
by 3
scientific
groups in
Spain.
1994
Development history
TranSIESTA
FORTRAN code
Developed
at the Technical
University of
Denmark.
McDCAL
C code
Developed at
McGill University
Montreal.
2000
Atomistix Tool Kit
and TranSIESTA-C
C++ code
in development at the
Niels Bohr Institute, the
Technical University
of Denmark, and
McGill University
2004
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
Crystal
Molecule
Nanoscope
Energy
Spectrometer
Two-probe
Crystal Grower &
Manipulator
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
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
New developments
VNL Components (ease of use, functionality)
Molecular electronics builder
Nanotube builder
Interface builder
One-probe surface science Module (STM, LEED, AFM, ... )
Solid state experimental module (NMR, XPS, ...)
ATK Components (efficiency, accuracy, functionality)
Spin
DFT functionals (GGA, Full exchange, ...)
Parallel version
Semi empirical methods (Extended huckel, AM1,
O(N) methods
PAW
PW, Gaussian orbitals
Transient 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
(12,12)-(5,5) nanotube junction
(12,0)/(6,6) junction
Zero conductance due to angular
momentum mismatch
Hong Guo et. Al.
MOS, Spintronics
Si-SiO2-Si interface
Silicon - a-Cristobalite - Silicon
Transmission Si-SiO2-Si interface
Transmission Through Si-SiO2-Si System
2.5
2.0
Transmission
1.5
1.0
0.5
0.0
-20
-15
-10
-5
0
Energy [eV]
5
10
15
20
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.