Industrial applications using the ONETEP linear-Scaling DFT Code on materials studio

Join us for an in-depth exploration of ONETEP, a groundbreaking code that revolutionizes Density Functional Theory (DFT) calculations available on Materials Studio. ONETEP delivers near-complete basis set accuracy while maintaining linear-scaling computational efficiency. By optimizing strictly localized orbitals within a basis set equivalent to plane waves, ONETEP harnesses the exponential localization of Wannier functions, enabling routine DFT calculations with thousands of atoms.

Large-scale DFT simulations are pivotal in capturing the intricate interactions among numerous atoms, particularly in complex interfaces and nanostructures. In this engaging webinar, we will provide a comprehensive overview of the ONETEP code, focusing on our latest developments, including:

• Hybrid Exchange-Correlation Functionals: Explore the use of hybrid exchange-correlation functionals and tools for conducting atomistic electrochemical simulations under real operational conditions, encompassing solvent and electrolyte models
• Grand-Canonical Approach: Discover our innovative approach, allowing simulations at a fixed voltage concerning a computational reference electrode
• Cutting-Edge Applications: Delve into recent applications of ONETEP. This research is pivotal in addressing the common mechanisms leading to degradation in Li-ion batteries