Accelerating density functional theory for faster calculations

Density functional theory (DFT) is one of the most popular methods in computational chemistry due to its efficiency and accuracy in modelling quantum-mechanical properties. However, running DFT codes can be challenging for the user and takes substantial resources that can be constrained as the molecules being studied increase in complexity and size.

To simplify and improve this process, Azure Quantum and Microsoft Research designed and launched Accelerated DFT, a code that can determine the properties of molecules with thousands of atoms in a matter of hours.

In this hour-long webinar – broadcast live on 2 October 2024 – the Microsoft team showcase how the new Accelerated DFT capability within Azure Quantum Elements can significantly speed up simulations on molecular structures. After an overview of the Azure Quantum Elements platform, you will learn how easy it is to set up and run electronic structure calculations with the Accelerated DFT capability, leading to faster prediction and analysis of molecular structure properties.

By watching the recording of this webinar, you will:

• Discover the latest advancements in accelerating DFT calculations
• Explore how to expedite research across a wide spectrum of chemical disciplines
• Find out how to produce large and highly accurate datasets of molecular properties that can be used to improve AI models
• Hear how customers are already leveraging the code to accelerate research
• Learn how to get started with Accelerated DFT today

Microsoft enables digital transformation for the era of an intelligent cloud and an intelligent edge. Its mission is to empower every person and every organisation on the planet to achieve more. Microsoft introduced Azure Quantum Elements as a comprehensive system that empowers researchers to make advances in chemistry and materials science with unprecedented scale, speed, and accuracy. With it, organisations can accelerate scientific discovery and bring innovative products to market more quickly and responsibly. For more information, visit the Azure Quantum Elements page or sign up to learn more about the Private Preview.