Supercomputing for Nanoscience. Yang Wang Pittsburgh Supercomputing Center. 2006 SciTech Festival. What is Supercomputer?. The type of fastest and most powerful computers available to us Designed for massive mathematical calculations Necessary for science and engineering applications.
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Pittsburgh Supercomputing Center
2006 SciTech Festival
The calculation speed is measured by the number of Floating-point Operations per Second (FLOPS)
1 FLOPS = 1 arithmetic operation (+, −, ×, or ÷) per second
We are in the era of Teraflop (1 trillion floating-point operations per second) computing
An interesting comparison with game consoles (whose graphical processors are specially designed for rapid graphical image processing):
(602 billion trillion)
100,000,000,000,000 (10-100 trillion)
…with the item
Molecules in a mole (18g) of water
Cells in the human body
Stars in the Milky Way
Population of the Earth
Surface area of the earth
(in square miles)
Population of Pittsburgh Metropolitan Area“million”, “billion”, and “trillion”
Credit: Laura F. McGinnis, Pittsburgh Supercomputing Center
Parallel Computing: make multiple CPUs working together to solve one problem
Goal: move 64 bowling balls from one place to another
= 2 hours and 8 minutes
One child: 2 minutes per ball
= 1 hours and 4 minutes
One adult: 1 minute per ball
Do the Job in Parallel
16 children= 4 minutes!
64 children= 1 minute!
Lycurgus cup (4th century AD)
The Lycurgus Cup is made of glass. It is Roman and dates to the fourth century AD. The Cup is surrounded by a frieze showing the myth of King Lycurgus. It belongs to a type of Roman glass called cage cups. One of the very unusual features of the Cup is its color. When viewed in reflected light, for example in daylight, it appears green. However, when a light is shone into the cup and transmitted through the glass, it appears red. Only a handful of ancient glasses showing this effect are known, all of them Roman.
This unusual feature is the effect of gold and silver nanoparticles in the glass
100,000 nmSize Matters
Radius of a Hydrogen atom
~ 0.5 Å = 0.5 × 10−10meter = 0.05 nm
10−10mWhat is Nano?
10−9 = 0.000000001
n = 5
n = 4
Energy / (h2/8ml2)
n = 3
n = 2
n = 1
Small Size (1 nm ~ 100 nm) Can Make Big Difference
“Building Block”: Atom
“Glue” or the bonding “material”:ElectronWhat is matter made of ?
Physical properties of matter, such as whether it is metal or non-metal, magnetic or non-magnetic, its mechanical strength, and so on, are determined by the behavior of the electrons (electronic states).
Carbon NanotubeMaterials Science: Nanomaterials
1nm = 10−9m = 10Å, about 4 to 5 bonded atoms long
Density Functional Theory
electron-electron interaction electron-nucleus interaction many-electron Schrödinger equation
non-interacting electrons move in an effective potential: Veff[r] one-electron Schrödinger equationQuantum Mechanical Solution of Materials Science Problems
Fe nanoparticle (~ 5nm, 4,409 atoms) embedded in B2-FeAl compound. Total simulation size: 16,000 atoms
BCC Fe nanoparticle
Fe0.5Pt0.5 random alloy
L10-FePt nanoparticleDirect Quantum Mechanical Simulation of Magnetic Nanocomposites on CRAY XT3
Ab initio calculation to determine the electronic and magnetic properties of ferromagnetic nano-structures: spherical L10-FePt nanoparticle (3.86 nm in diameter) embedded in FePt random alloy.
Total simulation size: 14,400 atoms.
The electronic and magnetic structure of the L10-FePt nanoparticle (a nano-structured material with potential applications in high density data storage: 1 particle/bit)
The locally self-consistent multiple scattering (LSMS) method (a Gordon-Bell Prize winner)
Will supercomputing help to build such nano-robot, a tiny machine for curing cancer in your body?