Projects
Scientific Projects with QuantumWise Participation
Ongoing projects:
- SimBa – A coomercial multi-scale simulation tool for battery research and development
- Virtual NanoLab (VNL) - a Cross-disciplinary Open Nanotechnology Simulation Platform
- Quantum Electronic Materials - Simulation tools for quantum technologies
- SPICE – Spintronic-Photonic Integrated Circuit platform for novel Electronics
- COST Action CA15107: Multi-Functional Nano-Carbon Composite Materials Network (MultiComp)
- PhD-project: Atomic-scale modelling of interfaces in electronic devices
- EMMC-CSA - European Materials Modelling Council
- Multimodel - Multi-scale simulation software for modelling of growth and diffusion in materials systems
- PhD-project: Bridging first principles modelling with nanodevice TCAD simulations
- ARGENT - Advanced Radiotherapy, Generated by Exploiting Nanoprocesses and Technologies
Completed projects:
- III-V-MOS - Technology CAD for III-V Semiconductor-based MOSFETs
- Nano-Scale Design Tools for the Semiconductor Industry
- Atommodel
QuantumATK supported by NOMAD
 |
The NOMAD Repository supports QuantumATK and its users. The NOMAD Repository offers uploading, downloading, sharing materials data, assigning DOIs, and more. Storing is guaranteed for at least 10 years. |
Ongoing projects
SimBa - A commercial multi-scale simulation tool for battery research and development
The aim of the project is to develop an easy-to-use commercial, multi-scale simulation tool for Li-ion battery research – SimBa – combining the atomic-scale with the continuum scale for radically improved battery R&D, thereby reducing the time to market for new, better performing batteries. The important aspect of this project will be to market the new tools towards customers in the automobile industry.
We will use first principles methods as well as new reactive force fields methods to simulate atomic-scale processes and develop tools for easy setup of the calculations. We will integrate the atomic-scale parameters into a continuum model of the battery cell, which can calculate cell potential/current as a function of electrochemical protocol and the underlying concentration fields. SimBa will be integrated into the VNL graphical user interface for the ATK simulation engine, which already comprises some atomic-scale simulation modules.
In addition, the SimBa project will generate two new key features of the VNL-ATK platform:
- Module for atomic-scale simulation of polaronic conductance in cathode materials.
- Custom reactive force fields for simulating ion transport across the cathode - electrolyte interface layer.
While focusing initially on Li-ion battery systems, the SimBa tool will be generic and scalable to next-generation EV battery systems, e.g. metal-air, Na-ion, Mg-ion, and Al-ion.
The SimBa project is carried out in collaboration with Technical University of Denmark, University of Ulm, Envites Energy GmbH and AQcomputare GmbH. For full project documentation, please visit https://www.eurostars-eureka.eu/project/id/10971.
(2017-2020)
Virtual NanoLab (VNL) - a Cross-disciplinary Open Nanotechnology Simulation Platform
QuantumWise (QW) has received a business innovation grant under the Horizon 2020 – EU Research and Innovation Framework Programme, SME Instrument Phase 1. The purpose of this Instrument is to accelerate the uptake of new nanotechnologies and advanced materials by industry. During this phase QW aims to explore and assess the technical feasibility and commercial potential of our innovative cross-disciplinary simulation platform, Virtual Nano Lab (VNL). VNL provides Graphical User Interface (GUI) for ATK and all integrated materials/nanotechnology simulation engines (currently: VASP, QuantumEspresso, GPAW, LAMMPS and FHI-aims) and a variety of tools developed by QW, other SMEs and academic groups. VNL is an open platform, so it can be extended by 3rd parties through a plug-in mechanism (see instructions). The plug-ins can be downloaded from a plug-in server.
(2017-2018)
Quantum Electronic Materials - Simulation tools for quantum technologies
QuantumWise (QW) is part of the new organizational platform in Copenhagen, Denmark – the Quantum Innovation Center Qubiz. The vision for Qubiz is to become a globally leading player in the development and commercialization of quantum technologies. QW is under the Quantum Electronic Materials project and is working with the Technical University of Denmark (DTU) and Copenhagen University (KU) to develop and commercialize simulation tools for modeling materials and properties relevant to quantum technologies.
In particular, QW will work on extending the capabilities of QW’s proprietary software ATK for characterization of superconducting materials, metal-semiconductor and superconductor-semiconductor interfaces, quantum-properties related to electron-phonon coupling and materials with strong spin-orbit coupling. Such materials are used for topological quantum computing in emerging quantum technologies developed by the project partners in Qubiz. The simulation tools will be developed together with the collaborators at DTU Nanotech and will be used to study superconductor-semiconductor hybrid materials and devices experimentally realized at KU.
SPICE-Spintronic-Photonic Integrated Circuit platform for novel electronics
The objective of SPICE is to realize a novel integration platform that combines photonic, magnetic and electronic components. Its validity will be shown by a conceptually new spintronic-photonic memory chip demonstrator with three orders of magnitude faster write speed and two orders of magnitude lower energy consumption than state-of-the-art spintronic memory technologies. This enables, for example, future petabit-per-second processor-memory bandwidths, required a decade from now. Such a versatile memory will result in so-called Universal Memory: one technology for all memory applications ranging from cache to storage. The methods to achieve this are based on the recent discovery of magnetization reversal by short optical pulses. SPICE will bring this technique to the integrated circuit level by first implementing free magnetic layers that can be optically switched into a magnetic-tunnel-junction layerstack, with optically transparent top contacts. These layers will then be processed into spintronic memory elements that can be electrically read. A novel short-pulse switching architecture will be designed and implemented in a silicon photonic integrated circuit. This photonic switching layer will then be combined with the spintronic memory layer to achieve an optically switched 8-bit memory with write efficiency of 600 fJ per bit: the proof of concept of the technology.
For full project documentation, please visit http://spice-fetopen.eu/
(2016-2020)
COST Action CA15107: Multi-Functional Nano-Carbon Composite Materials Network (MultiComp)
MultiComp is a COST Action designed to bring together theorists, experimentalists and industrialists in the field of nano-carbon materials technology. Although carbon nanotubes, graphene and Few-Layer Graphene (FLG) have been used to improve the properties of composite materials, two main problems remain to be solved before these composite materials can realize their full potential: (1) adequate dispersion of the nano-carbon reinforcement material, and (2) strong enough interfacial bonding between the nano-carbon reinforcement elements and the composite matrix. In addition to making modified MWNTs such as branched-MWNTs, the Action will explore other possibilities of strengthening composites by integrating FLG (using existing as well as unpublished methods); theoretical modelling of these nano-carbons and composites; due consideration and evaluation of the Health, Safety and Environmental implications; making and testing composites e.g. mechanical and electrical/thermal, HRTEM of interphases, voltage-contrast SEM of percolation networks, sensing and photocatalytic properties; development of new composite materials with Electronic and Multi-Functional properties.
For full documentation, please visit http://www.cost.eu/COST_Actions/ca/CA15107
(2016-2020)
PhD-project: Atomic-scale modelling of interfaces in electronic devices
QuantumWise is the industrial partner in an industrial PhD-project in collaboration with Technical University of Denmark (DTU). Over a period of three years, the PhD-student will work with supervisors both at QW and at DTU to progress the field of interfaces in electronic devices through quantum simulations. The developed methods will be implemented in a commercial simulation tool developed in Denmark and used by key industrial players in the semiconductor industry.
(2016-2019)
EMMC-CSA - European Materials Modelling Council
The aim of the EMMC-CSA is to establish current and forward-looking complementary activities necessary to bring the field of materials modelling closer to the demands of manufacturers (both small and large enterprises) in Europe. The ultimate goal is that materials modelling and simulation will become an integral part of product life cycle management in European industry, thereby making a strong contribution to enhance innovation and competitiveness on a global level.
(2016-2019)
Multimodel - Multi-scale simulation software for modelling of growth and diffusion in materials systems
It is difficult and costly to gain experimental input on nano-scale processes of materials growth, atomic diffusion and materials reliability. Modeling is an attractive tool for accelerating the development and time to market of new nanotechnology-based products. Commercially available atomic-scale modeling tools are based on standard molecular dynamics, which only provide short snapshots of the relevant processes and cannot handle important time-scale processes like atom diffusion, materials growth and degradation.
The objective is to develop a new atomic-scale simulation software that can simulate the behavior of nanoscale systems at the time scales relevant for industrial materials processes. The software will be applied to the understanding of diffusion, aging and growth of technologically important materials and devices, thereby giving new insight into these processes and providing industrially relevant use cases for verifying and marketing the software. In the selected use cases, the new modules will be applied to the simulation of impurities in semiconductor transistors, formation of solid-electrolyte interfaces in rechargeable Li-ion batteries, and atomic layer deposition of thin material layers.
The Multimodel project is carried out in collaboration with Fraunhofer Institute and AQcomputare GmbH. For full documentation, please visit https://www.eurostars-eureka.eu/project/id/9389.
(2015-2018)
PhD-project: Bridging first principles modelling with nanodevice TCAD simulation
QuantumWise is the industrial partner in an industrial PhD-project in collaboration with Technical University of Denmark (DTU). Over a period of three years, the PhD-student will work with supervisors both at QW and at DTU to develop Technology Computer Aided Design (TCAD) parameters for simulating emerging devices. The student will use atomic-scale simulations for generating the parameters and develop a complete workflow from first principles materials simulations to circuit simulation.
(2015-2018)
ARGENT - Advanced Radiotherapy, Generated by Exploiting Nanoprocesses and Technologies
The main objective of this intersectorial and multidisciplinary ITN (Initial Training Network) is "to create a new generation of researchers and experts able to develop and propose to the society new tools and concepts for the improvement of cancer therapy treatments’’. The consortium aims to train a cohort of 13 PhDs (Early Stage Researchers – ESRs) to subsequently act as leaders and ambassadors in the field. The ITN ARGENT strategy relies
- on improving our understanding of the processes and mechanisms underlying radiation damage on a nanoscopic level
- on the application of the improved know-how in the production and development of functionalised nanodrugs to amplify the effects of medical beams and
- on the developments of concepts and codes for clinical applications taking into account the new information.
For full project documentation, please visit http://itn-argent.eu/
(2014-2018)
Completed projects
III-V-MOS - Technology CAD for III-V Semiconductor-based MOSFETs
Nanoelectronics is recognized as a key enabling technology with profound impact on all aspects of our daily life, in particular in the fields of communication, computing, consumer electronics, health, transport, environment and secure societies. To sustain the progress of high-performance energy-efficient nanoelectronics, a new scenario is currently pursued by the industry worldwide where innovative devices based on so-called III-V compound semiconductor materials will replace in part conventional silicon transistors. The integration of III-V devices into silicon platforms may reach production as early as 2018, but for this scenario to become reality, accurate technology computer aided design (TCAD) tools will be necessary. In fact, nanoelectronics rely on intensive use of TCAD to cut development costs and significantly reduce time to market.
The III-V-MOS project consortium address this need for advanced TCAD and will provide the European Semiconductor Industry and the European nanoelectronics research centers with dependable, accurate and calibrated models and methods, integrated into user-friendly simulation tools, for timely and successful introduction of the new III-V devices in mainstream nanoelectronics technology.
The project builds upon the strong modeling and simulation expertise of European academic partner institutions (IUNET consortium and ETH-Zurich). Future exploitation and high impact of the project results are guaranteed by the TCAD market leader (Synopsys); by a SME specialized in the growing business of atomistic simulations for technology development (QuantumWise - Denmark); by a research center (IMEC - Belgium) and an industry lab (IBM Research - Zurich) and by the European silicon foundry GLOBALFOUNDRIES Dresden. The SINANO Institute will set up effective strategies for dissemination of project results and completes the partners list.
For full project documentation, please visit http://www.iii-v-mos-project.eu
(2013-2016)
Nano-Scale Design Tools for the Semiconductor Industry
QuantumWise and the Technical University of Denmark (DTU) are engaged in a project running from 2013-2016 to extend the capabilities of ATK for nano-device simulations. The project, entitled “Nano-Scale Design Tools for the Semiconductor Industry”, focuses on developing new tools for simulating the electrical and thermal properties of nanoelectronic devices. The aim is to extend ATK to simulate routinely electrical characteristics and thermal heating of novel nano-scale devices containing more than 100,000 atoms. The calculations will be based on an atomic-scale description and include electron-phonon couplings. To drastically increase the computational capacity of the algorithms in ATK, the software will be extended and modified to achieve high parallel scalability.
Funding for the project comes from the Innovation Fund Denmark (Innovationsfonden, formerly Højteknologifonden). The total budget is 18 million DKK, or more than 3 million USD, and the collaboration partners are QuantumWise (coordinator) and the two institutes DTU Compute and DTU Nanotech at the Technical University of Denmark. One of the core project collaborators, Mads Brandbyge from DTU Nanotech, received the Danish price ”Elektronprisen” in 2014 for his pioneering work on the development of new methods for calculating heat transfer in nanochips. In the project, these new methods will be improved and built into ATK.
The project started in September 2013 and will run over 3 years. The first new modules were released in ATK 2014 and made the application run faster. The first modules for calculating electron-phonon interactions was released in 2015.
(2013-2016)
Atommodel
The main aim of the Atommodel project is to develop and implement new methods for automated generation of reactive Parameterized potential models (PM) and its integration in ATK-ForceField, the state-of-the-art software developed by Frunhofer SCAI and QuantumWise for molecular dynamics. The new techniques are based on the state-of-the-art numerical methods for high-dimensional approximation and machine learning. Here a further goal is to develop a self-learning version. The new methods will be released in 2015/2016.
Atommodel has been carried out in collaboration with Fraunhofer SCAI and Scapos AG.
(2012-2015)
