Cloud native EDA tools & pre-optimized hardware platforms
Table of Contents
Nanoscale dimensions and increasing complexity of materials render its experimental characterization challenging and thus there is a need for atomic-level modeling to complement experimental characterization of electronic properties. Completeness of methods, ease-of-use and advanced post-processing capabilities make QuantumATK superior to other tools for calculation of electronic properties.
QuantumATK is the only code including pseudopotential-based density functional theory (DFT) methods with LCAO and plane-wave basis sets in one framework. Being fully integrated into the QuantumATK NanoLab environment, QuantumATK DFT-PlaneWave code is probably the most flexible and user friendly plane-wave code available. This makes it possible to shift seamlessly from LCAO to Plane-Wave basis sets, and, thus, easily adjust and test tradeoffs between speed and accuracy. It is also very easy to plot projections of band structure and density of states (DOS) onto atoms, spin, orbitals, or angular momenta, in any desired combination, combine plots, e.g. band structure and DOS, turn a 2D plot into a Python script, which can be modified or batch-processed.
Key Benefits of QuantumATK
Optic and electro-optical analysis tools are of paramount importance when characterizing emerging bulk, 2D materials and nanostructures, extracting information about vibrational, and chemical properties, inhomogeneities, strain, crystallinity, electron-phonon coupling and anharmonicities in a local environment, and detecting different structural phases. QuantumATK enables simulation and advanced analysis of an exceptionally large range of optical and electro-optical parameters. The fully automated workflows in NanoLab GUI, from initial relaxation to calculation of advanced spectroscopic properties, highly reduce the chance of errors and turnaround time (TAT). Furthermore, QuantumATK stands out for offering advanced features for polar materials, i.e. including ionic contribution to optical properties, and including temperature dependencies through electron-phonon coupling.
Key Benefits of QuantumATK
Electron mobility is an important performance indicator of materials; however, it is very challenging to model at the atomic scale. In order to calculate mobility accurately, multiple effects must all be considered: electron-phonon interactions (i.e., electron scattering due to interactions with the vibrations of the lattice), surface effects, strain, and the dimensions and shapes of the material on the nanoscale. Including such effects, in particular for amorphous materials, systems with low lattice symmetry, nanostructures and devices is very complex. In QuantumATK we strive to make this type of calculations easily accessible, accurate, fast, and able to handle large systems. Choose between three different methods to calculate phonon-limited mobility: Boltzmann Transport Equation, Molecular Dynamics-Landauer and Special Thermal Displacement-Landauer methods, depending on the size and the type of your system.
Key Benefits of QuantumATK
There is a need for new materials with improved mechanical properties to be used in various fields, such as aeronautics, automotive, construction, etc. QuantumATK atomic-scale modeling tools are optimized for large scale simulations of mechanical properties and are able to predict and screen new materials or processes, thus significantly reducing the number and cost of experiments. Two aspects make QuantumATK tools superior to other available tools. First, the QuantumATK ForceField database contains more than 300 empirical classical potentials, in addition to the possibility of adding your own and literature potentials and combining them, or easily switching to density functional theory or semi-empirical methods. Secondly, Python scripting interface makes it easy to create and analyze both standard and highly customized simulations of mechanical properties.
Key Benefits of QuantumATK
There is a need for polymers with improved thermomechanical and other material properties for automotive and manufacturing industries. QuantumATK atomic-scale modeling tools are optimized not only for studying novel polymer systems, but also for investigating how known polymer properties change upon blending them with other polymers, molecules and nanoparticles. NanoLab's advanced GUI is extremely flexible and user friendly streamlining the building of such polymer systems while having full control of tacticity, monomer composition, and end groups. Advanced polymer building and equilibration tools provide reliable polymer models, which can then be simulated using fully automated workflows, powered by a highly scalable MPI parallelized molecular dynamics engine. In addition to this, three other aspects make QuantumATK special and superior to other available tools. First, QuantumATK enables simulations of long time-scales through time-stamped force-bias Monte Carlo simulations, e.g. to get over barriers in establishing molecular distributions in polymer systems. Secondly, it enables simulation of heat transport. Lastly, it provides advanced analysis tools in the GUI, such as a glass transition temperature analyzer, temperature profile for heat transport and others to advance polymer engineering.
Key Benefits of QuantumATK
Supported polymer systems
With continuing increase in the thermal loads on materials and devices, new materials with improved thermal properties need to be investigated. Nanoscale dimensions and increasing complexity of materials present a couple of challenges in computationally predicting thermal conductivity of materials, such as modeling the interplay of grain boundaries and modeling interfaces between different materials. QuantumATK offers two methods for efficient and insightful simulation of thermal transport in crystals, nanostructures, through grain boundaries and interfaces: calculation of the phonon transmission spectrum based on Non-Equilibrium Green¡¯s Function technique (NEGF) and Non-Equilibrium Molecular Dynamics (NEMD) technique in which thermal flux is imposed in the system.
Key Benefits of QuantumATK
The structures of deposited films are often clouded with much uncertainty and contradictory results as no experimental technique can give us a precise determination of the exact molecular topology. With QuantumATK molecular dynamics (MD) simulation tools you can complement experiments (diffraction, STEM, ADF, etc.) by gaining an atomistic insight into various deposition processes (vapor deposition, sputtering, ion implantation, etc.). Two aspects make QuantumATK MD tool highly suitable for simulating thin film growth. First, it allows newly deposited atoms or molecules to be added to the current configuration at each cycle. Secondly, it allows users to use Python scripting to exactly specify how the deposition is supposed to take place.
Key Benefits of QuantumATK
Investigation of thin film/surface heterostructures is of particular importance in various fields, such as electronics and (photo)electrochemistry. For example, thin insulating films on metal substrates were showed to be very promising in inducing changes in work function of the metal support. Complexity of thin film/surface heterostructures requires accurate, insightful, and computationally efficient modeling. Two aspects make QuantumATK tools superior to other tools available for studying thin film/surface heterostructures. First, QuantumATK provides user-friendly tools to build low-strain interfaces and optimize their structure. Secondly, the surface Green¡¯s function (SGF) method in QuantumATK simulates the properties of a truly semi-infinite system, which is divided into a finite surface region and a semi-infinite bulk region. Thus, the SGF method accounts well for the bulk states in the surface region and ensures that calculated metal work functions are almost independent of the surface region thickness. In contrast, the traditional slab approach, de facto standard for first principles atomistic simulations of surfaces, models a surface structure with just a few atomic layers and, thus, suffers from the finite-size effects.
Key Benefits of QuantumATK
Modeling electronic surface states in noble metals, topological insulators, etc. with or without external electric fields is often a very challenging task with the commonly-used slab method due to interaction of two equivalent surface states. QuantumATK offers an alternative unique tool, surface Green¡¯s functions (SGF) method, in which the system is described as truly semi-infinite solid, with a surface region coupled to an electron reservoir. This ensures that in SGF there is only one surface and there is no change of the chemical potential of the surface in the presence of electric fields. Furthermore, the procedure of applying electric field in QuantumATK, i.e., shifting the potential near the surface in the vacuum, resembles the scanning tunneling spectroscopy (STS) experiments, and provides good comparison with STS and PES (Photo emission spectroscopy) results.
Key Benefits of QuantumATK
Predicting and screening new materials for improved catalytic activity of transitional metal and transition metal oxide surfaces is a focus area in chemical and pharmaceutical industries. QuantumATK offers accurate, efficient, and user friendly atomic-scale modeling tools to complement experimental studies on surface chemistry and significantly reduce the number and cost of experiments. The surface Green¡¯s functions (SGF) method in QuantumATK simulates the properties of a truly semi-infinite system, which is divided into a finite surface region and a semi-infinite bulk region. Thus, the SGF method naturally takes into account the charge transfer effects, ensuring that adsorbed species may be charged with charges from the bulk region without changing the chemical potential of the surface. Furthermore, QuantumATK can simulate surface chemistry in electrostatic fields, important for fuel cell engineering.
Key Benefits of QuantumATK
Abundance of new materials and lack of efficient devices for solar cells (silicon, thin film, etc.) highlight the need for ab initio atomic-scale simulations, which include important effects such as confinement of electrons and phonons, surface effects, and strain. QuantumATK can take these effects into account and simulate band alignment in interfaces (front, back end, etc.) in solar cells comprised of different materials, impact of defects, simulate photocurrent and open circuit voltage (OCV) measurements. Temperature effects has a significant impact on OCV and photocurrent, and electron-phonon scattering can be included with QuantumATK to take these effects into account.
Key Benefits of QuantumATK
There is a huge need to design batteries which are cheaper, charge faster, have higher low energy/power density, and are environmentally friendly. In addition to widely used Li-ion batteries, there is an intensive research effort to investigate alternative technologies such as Li-air and Li-S batteries. QuantumATK atomic-scale modeling tools enable efficient simulations relevant for of all these battery types, including solid-state batteries. Two features make QuantumATK preferable to other available tools. First, it enables accurate and efficient simulations of interfaces (SEI layer), such as Li2O2/Li2CO3 in Li-air batteries. Secondly, it enables scientists and engineers to take into account the combined effect of both Brownian and electric field-induced drift contributions to the Li-ion diffusion (hopping) to describe the overall ion diffusion process. On top, a multi-model computational approach in QuantumATK allows to include electronic effects when simulating Li-ion diffusion. The approach combines classical force-field molecular dynamics (MD) simulations with a Density Functional Theory (DFT) description of time-dependent fluctuations of the atomic charges as the MD simulation progresses.
Key Benefits of QuantumATK
Interested in applying QuantumATK software to your research? Test our software or contact us at quantumatk@synopsys.com to get more information on QuantumATK platform for atomic-scale modeling.