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

Transcription

1 Visit us in the exhibitors area at booth 3 Solving industrial problems using the Virtual NanoLab: a collaborative approach to translation Daniele Stradi daniele.stradi@quantumwise.com

2 QuantumWise A/S Founded in 2008 Specialists in simulation software for atomic-scale modelling 30+ full-time employees Subsidiaries in USA and Japan Distributors in China and India Involved in several EU Projects Profitable growth rate no external capital Customers worldwide licenses Academia, R&D centers and industry 25 customers among all the major semiconductor and material companies Main products: o Virtual NanoLab: Atomic scale modelling platform o Atomistix ToolKit: Atomic scale simulation engine 2

3 QuantumWise A/S Founded in 2008 Specialists in simulation software for atomic-scale modelling 30+ full-time employees Subsidiaries in USA and Japan Distributors in China and India Involved in several EU Projects Profitable growth rate no external capital Customers worldwide licenses Academia, R&D centers and industry 25 customers among all the major semiconductor and material companies Main products: o Virtual NanoLab: Atomic-scale modelling platform o Atomistix ToolKit: Atomic-scale simulation engine FORCEFIELD 3

4 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 4

5 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 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 5

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 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 6

7 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 7

8 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 8

9 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 9

10 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 10

11 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 11

12 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 12

13 Case 1: Implementation of new interatomic potentials 13

14 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: r AB r BC r AC *ATK-ForceField [arxiv: ] is developed in collaboration with Fraunhofer SCAI 14

15 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: r AB r BC r AC Time-consuming implementation and validation of new potentials is provided by QuantumWise *ATK-ForceField [arxiv: ] is developed in collaboration with Fraunhofer SCAI 15

16 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= *atomic_mass_unit, charge=-1.098)) potentialset.addparticletype(particletype(symbol='ti', mass=47.867*atomic_mass_unit, charge=2.196)) potentialset.addpotential(tosifumipotential(particletype1='o', particletype2='ti', A= *kiloJoulePerMol, B= *Angstrom**-1, sigma=2.8171*angstrom, C=1215.0*kiloJoulePerMol*Angstrom**6, D=0.0*eV*Angstrom**8, r_i=6.0*angstrom, r_cut=7.5*angstrom)) # # Calculator # from potential import potentialset calculator = TremoloXCalculator(parameters=potentialSet) bulk_configuration.setcalculator(calculator) bulk_configuration.update() [...] Ready-to-use scripts are sent to the customer for preliminary assestment Validation on selected test systems with direct user support by QW 16

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') potentialset.addparticletype(particletype(symbol='o', mass= *atomic_mass_unit, charge=-1.098)) potentialset.addparticletype(particletype(symbol='ti', mass=47.867*atomic_mass_unit, charge=2.196)) potentialset.addpotential(tosifumipotential(particletype1='o', particletype2='ti', A= *kiloJoulePerMol, B= *Angstrom**-1, sigma=2.8171*angstrom, C=1215.0*kiloJoulePerMol*Angstrom**6, D=0.0*eV*Angstrom**8, r_i=6.0*angstrom, r_cut=7.5*angstrom)) # # Calculator # from potential import potentialset calculator = TremoloXCalculator(parameters=potentialSet) bulk_configuration.setcalculator(calculator) bulk_configuration.update() [...] Ready-to-use scripts are sent to the customer for preliminary assestment Validation on selected test systems with direct user support by QW 17

18 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') potentialset.addparticletype(particletype(symbol='o', mass= *atomic_mass_unit, charge=-1.098)) potentialset.addparticletype(particletype(symbol='ti', mass=47.867*atomic_mass_unit, charge=2.196)) potentialset.addpotential(tosifumipotential(particletype1='o', particletype2='ti', A= *kiloJoulePerMol, B= *Angstrom**-1, sigma=2.8171*angstrom, C=1215.0*kiloJoulePerMol*Angstrom**6, D=0.0*eV*Angstrom**8, r_i=6.0*angstrom, r_cut=7.5*angstrom)) # # Calculator # from potential import potentialset calculator = TremoloXCalculator(parameters=potentialSet) bulk_configuration.setcalculator(calculator) bulk_configuration.update() [...] Ready-to-use scripts are sent to the customer for preliminary assestment Validation on selected test systems with direct user support by QW 18

19 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: 19

20 Case 2: Integration of external plugins 20

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 21

22 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 22

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 23

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 24

25 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 25

26 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 26

27 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 27

28 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 28

29 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 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): Visit us in the exhibitors area at booth 3 29