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Simune Simulation Services nanoGUNE

CONTACT César Sánchez, Management Consultant market.simune@nanogune.eu Ester Sola, Simulation Services Manager e.sola@nanogune.eu www.simune.nanogune.eu

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Index

¡  Our Company

¡  Our Offer

¡  How to collaborate

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Atomic Scale Customized Simulations

for Novel Materials

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Nanoscience & Nanotechnology

KNOWLEDGE TRANSFER TO INDUSTRY through MATERIALS SIMULATIONS

Simune nanoGUNE Simulation Services

2006   2009   2010   2011  

1  inversor    

2012   2013  

Simune  ….  

Researchers (2013): 90 Admin (2013): 10

PUBLICATIONS 2013: 44… 2012: 58 2011: 28 2010: 42 2009: 36 2008: 32 2007: 15

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•  Emilio Artacho (nanoGUNE) •  José M. Soler (UAM) •  Pablo Ordejón (ICN2) •  Juan José Palacios (UAM) •  Txema Pitarke (nanoGUNE) •  Ester Sola

•  César Sánchez

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EXPERTS PANEL High-level scientists in the

simulations field.

Adding value through knowledge of novel materials and more efficient technologies.

SIMULATIONS Save time and costs!!

Product, process,

technology

Product, process,

technology Simune

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Simulation techniques

First principles

Material properties

Theory

Methods

Algorithms

Computing

Interactions

Quantum correlations

Thermodynamics

Crystal structure

Electronic states

Conductivity

Phase diagram

Excitations

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Study of material properties

o  Calculation of electronic states o  Thermodynamics o  Electronic and ionic transport o  Electrical conductivity o  Electrochemical mechanisms o  Catalytic surfaces o  Optical processes o  Energy transfer within and among molecules o  Phonons: collective excitations o  Corrosion o  Novel materials

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Technological Assets Ø  Exclusive Assets:

Ø  SIESTA Ø  ANT

Ø  Complementary Assets Ø  ArgusLab Ø  Gamess-UK Ø  Atomistix Toolkit

(ATK) Ø  Turbomole GmbH Ø  VASP Ø  MOPAC Ø  Virtual NanoLab Ø  Quantum Expresso Ø  Gaussian 09 Ø  CP2K Ø  ADF

Ø  HyperChem Ø  Molekel Ø  CASTEP Ø  abinit.org Ø  Smeagol Ø  ONETEP Ø  CONQUEST Ø  Qbox Ø  GAMESS-US Ø  Dmol3 Ø  Q-CHEM Ø  CASINO

methods Density Functional Theory

DFT Molecular Dynamics

MD Monte Carlo

MC

ANT

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nanoGUNE servers 1.  40 cores (Dell PowerEdge server, Intel Xeon processors) 2.  40 cores (Dell PowerEdge server, Intel Xeon processors) 3.  32 cores (HP server, Intel Xeon processors)

Bilbao supercomputer

1.  248 cores (HP Integrity server, Intel Itanium 2 processors) 2.  40 cores (HP ProLiant DL585 server, AMD Opteron processors) 3.  1112 cores (BullX cluster, Intel Xeon processors)

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automotive

aerospatial

glass and ceramics

electronics

displays and lighting

energy and electricity

environment

steel & metal makers

chemical and petrochemical

pharma biotech

mining and drilling

ATOMIC SIMULATIONS

MATERIALS FOR ENERGY

ELECTRONIC DEVICES

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nanodevices SemiConductors (Si, Ge)

organic SC displays

LED’s and OLED’s (Pb free) magnetic recording

Blu-rays MRAM

ferroelectrics piezoelectrics multiferroics

Electronics

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Energy solar cells fuel batteries Li electrode ceramics graphene CO2 capture energy storage systems catalytic materials thermal storage nanorefrigeration

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Collaboration and cooperation within R&D projects

and consortia

R & D projects

We carry out Projects and Simulations using the most appropriate techniques

to suit your requirements

Simulations

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S imune

CIC nanoGUNE

Tolosa Hiribidea, 76 E-20018 Donostia-San Sebastian + 34 943 574 000 market.simune@nanogune.eu www.simune.nanogune.eu

“The big Challenge of the small”