Solving industrial problems using the Virtual NanoLab: a collaborative approach to translation Daniele Stradi [email protected] 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 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 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 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 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 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 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 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 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 • 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 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') 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 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=15.9994*atomic_mass_unit,