Solving Industrial Problems Using the Virtual Nanolab: a Collaborative Approach to Translation

Solving industrial problems using the Virtual NanoLab: a collaborative approach to translation

Daniele Stradi

Visit us in the exhibitors area at booth 3 QuantumWise A/S

Customers worldwide • 4000+ licenses • Founded in 2008 • Academia, R&D centers and industry • Specialists in simulation software for atomic-scale modelling • 25 customers among all the major semiconductor • 30+ full-time employees and material companies • Subsidiaries in USA and Japan • Distributors in China and India • Involved in several EU Projects • Profitable growth rate – no external capital

• Main products: o Virtual NanoLab: Atomic scale modelling platform o Atomistix ToolKit: Atomic scale simulation engine

QW 10/18/2017 2 QuantumWise A/S

• Main products: o Virtual NanoLab: Atomic-scale modelling platform o Atomistix ToolKit: Atomic-scale simulation engine

FORCEFIELD

QW 10/18/2017 3 QuantumWise A/S as a translator for the industrial R&D market

Current status of atomic-scale modelling in the industrial R&D market • Still a niche method due to size gap and relatively slow workflow • High potential: only method that allows to predict and design new materials from scratch • The state-of-the-art is not easily available for use in industrial R&D

QW is a facilitator for the integration of atomic scale modelling in R&D • We empower our customers by making the state-of-the-art available in an easily accessible simulation package • We exploit the expertise of our customers to include the latest developments in atomic scale modelling in our products, and make them available to the R&D community

QW 10/18/2017 4 QuantumWise A/S as a translator for the industrial R&D market

Role of QuantumWise • We empower our end-users by making advanced atomic-scale modelling tools available in an easily accessible simulation package • We make atomic-scale modelling valuable for the industrial R&D community by giving easy access to the state-of-the-art in atomic-scale modelling

QW 10/18/2017 5 QuantumWise A/S as a translator for the industrial R&D market

• Our industrial customers are leading companies with R&D activities in: o Electronics o Semiconductors o Materials and chemistry

• They have deep experts with domain knowledge in atomic-scale modelling o They know which methods to apply to their research activities o They lack technical knowledge to develop these methods o They lack resources to implement these methods in a usable software

QW 10/18/2017 6 QuantumWise A/S as a translator for the industrial R&D market

• Our industrial customers are leading companies with R&D activities in: o Electronics o Semiconductors o Materials and chemistry

Typical industrial end-user profile • Recognized expert with deep knowledge of atomic-scale modelling • Knows which methods to apply to its research activities • Lacks technical knowledge to develop properly these methods • Lacks resources to implement these methods in a usable software

QW 10/18/2017 7 Translation at QuantumWise

Common questions from end-users • Which features in VNL can I use to model this property at the atomic scale? • Does VNL have this feature, which I want to use for my research in atomic-scale modelling?

End-users want new features and they want them to be easy-to-use

QW 10/18/2017 8 Translation at QuantumWise

End-users want new features and they want them to be easy to use

QW 10/18/2017 9 Translation at QuantumWise

Translators help end-users to find the best solution for their research in atomic-scaled modelling • Understand if that feature is really what the customer need • Propose alternatives, if better solutions exist • Discuss feasibility of implementation • Guide the user in using correctly the VNL features

Tipical profile of a translator at QuantumWise: • Recognised expert in one or multiple fields of atomic-scale modelling • PhD in physics, chemistry or material science • Previous experience as researcher in the academic or industrial R&D sectors • Broad knowledge of atomic-scale modeling methods and softwares

QW 10/18/2017 10 Translation at QuantumWise

Tipical profile of a translator at QuantumWise • Recognised expert in one or multiple fields of atomic-scale modelling • PhD in physics, chemistry or material science • Previous experience as researcher in the academic or industrial R&D sectors • Broad knowledge of atomic-scale modeling methods and softwares

QW 10/18/2017 11 Translation at QuantumWise

Translation approach • Strongly focussed on direct communication between translator and end-user • Iterative approach to problem-solving • Extensive support to the end-user during the entire process • Driven by customer satisfaction

QW 10/18/2017 12 Case 1: Implementation of new interatomic potentials

QW 10/18/2017 13 Implementation of interatomic potentials

• The customer needed new interatomic potentials to model chemically complex glasses using classical molecular dynamics* • Interatomic potentials must be used to describe the interactions between all the elements:

rAB

rBC

rAC

*ATK-ForceField [arXiv:1701.02495] is developed in collaboration with Fraunhofer SCAI

QW 10/18/2017 14 Implementation of interatomic potentials

rAB

rBC

rAC

Time-consuming implementation and validation of new potentials is provided by QuantumWise

*ATK-ForceField [arXiv:1701.02495] is developed in collaboration with Fraunhofer SCAI

QW 10/18/2017 15 Implementation of interatomic potentials: prototyping and validation

• ATK uses a convenient Python-based scripting interface: NanoLanguage

• Easy implementation of prototypes as external ATKPython scripts:

from NanoLanguage import *

potentialSet = TremoloXPotentialSet('CustomPotential')

potentialSet.addParticleType(ParticleType(symbol='O', mass=15.9994*atomic_mass_unit, charge=-1.098)) potentialSet.addParticleType(ParticleType(symbol='Ti', mass=47.867*atomic_mass_unit, charge=2.196)) # ------# Calculator potentialSet.addPotential(TosiFumiPotential(particleType1='O', # ------particleType2='Ti', from potential import potentialSet A=0.811696*kiloJoulePerMol, calculator = TremoloXCalculator(parameters=potentialSet) B=5.154639*Angstrom**-1, sigma=2.8171*Angstrom, bulk_configuration.setCalculator(calculator) C=1215.0*kiloJoulePerMol*Angstrom**6, bulk_configuration.update() D=0.0*eV*Angstrom**8, r_i=6.0*Angstrom, r_cut=7.5*Angstrom))

[...]

• Ready-to-use scripts are sent to the customer for preliminary assestment

• Validation on selected test systems with direct user support by QW

QW 10/18/2017 16 Implementation of interatomic potentials: prototyping and validation

• ATK uses a convenient Python-based scripting interface: NanoLanguage

• Easy implementation of prototypes as external NanoLanguage scripts:

from NanoLanguage import *

potentialSet = TremoloXPotentialSet('CustomPotential')

[...]

• Ready-to-use scripts are sent to the customer for preliminary assestment

• Validation on selected test systems with direct user support by QW

QW 10/18/2017 17 Implementation of interatomic potentials: prototyping and validation

• ATK uses a convenient Python-based scripting interface: NanoLanguage

• Easy implementation of prototypes as external NanoLanguage scripts:

from NanoLanguage import *

potentialSet = TremoloXPotentialSet('CustomPotential')

[...]

• Ready-to-use scripts are sent to the customer for preliminary assestment

• Validation on selected test systems with direct user support by QW

QW 10/18/2017 18 Implementation of interatomic potentials: general release

• If the new feature satisfies the customer needs, it is implemented as a built-in feature in the next

software release:

QW 10/18/2017 19 Case 2: Integration of external plugins

QW 10/18/2017 20 Integration of external plugins

• The customer requested state-of-the-art methods to model crystallization and nucleation

• Crystallization and nucleation are rare events, that is, slow processes occuring over long

time scales

• Dedicated methods are needed to enable the simulation of rare events

• Metadynamics is the best among the available methods to simulate the dynamics of rare

event in terms of performance and usability

QW 10/18/2017 21 Integration of external plugins

• The customer requested state-of-the-art methods to model crystallization and nucleation

• Crystallization and nucleation are rare events, that is, slow processes occuring over long

time scales

• Dedicated methods are needed to enable the simulation of rare events

• Metadynamics is the best among the available methods to simulate the dynamics of rare

event in terms of performance and usability

QW 10/18/2017 22 Integration of external plugins: cost-effective implementation

• Implementation from scratch  Unfeasible for the available budget

• Cost-effective solution: Python interface between ATK and the external plugin :

o Widely used in the scientific community

o Free software released under LGPL

o High value: interface requires less than 250 lines of code

• Implementation of the Python interface feasible for the available budget

QW 10/18/2017 23 Integration of external plugins: cost-effective implementation

• Implementation from scratch  Unfeasible for the available budget

• Cost-effective solution: Python interface between ATK and the external plugin :

o Widely used in the scientific community

o Free software released under LGPL

o High value: interface requires less than 250 lines of code

• Implementation of the Python interface feasible for the available budget

QW 10/18/2017 24 Integration of external plugins: cost-effective implementation

• Implementation from scratch  Unfeasible for the available budget

• Cost-effective solution: Python interface between ATK and the external plugin :

o Widely used in the scientific community

o Free software released under LGPL

o High value: interface requires less than 250 lines of code

Implementation of the Python interface feasible for the available budget

QW 10/18/2017 25 Integration of external plugins: general release

• General release for all customers in ATK 2017

• Documented on docs.quantumwise.com:

• Upcoming tutorial on docs.quantumwise.com:

‘Vacancy diffusion on Cu(111) using metadynamics’

QW 10/18/2017 26 Integration of external plugins: general release

• General release for all customers in ATK 2017

• Documented at docs.quantumwise.com:

• Upcoming tutorial on docs.quantumwise.com:

‘Vacancy diffusion on Cu(111) using metadynamics’

QW 10/18/2017 27 Integration of external plugins: general release

• General release for all customers in ATK 2017

• Documented at docs.quantumwise.com:

• Advanced tutorial available at docs.quantumwise.com:

‘Vacancy diffusion on Cu(111) using metadynamics’

QW 10/18/2017 28 Conclusions

• Iterative collaboration between the customers and QuantumWise is the key to enable effective translation of new features in ATK. • Feedback from the customers is the main driving force to the implementation of new features and methods in ATK.

Next QuantumWise events @ E-MRS Fall Meeting 2017

EMMC Tutorial (Room 213 FMB): Hands-on session on QuantumWise software VNL and ATK

Talk 1: Petr Khomyakov - Temperature effect on tunnelling magnetoresistance in Fe|MgO|Fe junctions (Tuesday, 11:50 a.m., Symposium F.5.3): Talk 2: Daniele Stradi - Efficient ab-initio device simulations including electron-phonon scattering and temperature effects (Tuesday, 15:15 p.m., Symposium L.1.5):

QW Visit us in the exhibitors area at booth10/18/2017 3 29