Important information about registration:

All in-person registration is handled via a separate event website. CECAM registraion is for virtual participants only. Please go to https://ljc.group.cam.ac.uk/dft-2025 for full details how to sign up for in-person participation.

Density Functional Theory (DFT) and electronic structure methods are foundational tools in condensed matter physics, materials science, and quantum chemistry. These methods have evolved significantly, offering profound insights into the electronic properties of complex systems. The upcoming Lennard-Jones Centre Meeting 2025 aims to highlight both the historical contributions of Cambridge's Theory of Condensed Matter research group and wider UK community as well as the latest advancements and future directions in the field.

Historical Developments and Contributions

Cambridge has been at the forefront of many pivotal developments in electronic structure and DFT. Pioneers like Volker Heine, whose work laid the groundwork for understanding the electronic properties of materials, and Mike Payne, known for his contributions to the development of the CASTEP code, have significantly advanced the field. Their pioneering work has facilitated the accurate and efficient calculation of electronic structures in a variety of materials, impacting both theoretical studies and practical applications. Combined with the work of many others all around the world, this has laid the foundation for many of today's trending research topics such as machine learning applied to physical sciences, or applications in energy technology, catalysis, or quantum materials.

Current State and Emerging Trends

1. Modern DFT: Recent advancements in DFT include the development of more accurate exchange-correlation functionals and inclusion of dispersion interactions, which have greatly improved the predictive power of DFT calculations in recent years. This has enabled approaching chemical accuracy for many applications and delivers unprecedented insight purely based on theory. [1]
2. Machine Learning (ML) in Electronic Structure: The integration of machine learning techniques with DFT and other quantum chemistry methods is a flourishing field. ML models are being used to predict electronic properties, accelerate simulations, and discover new materials. These approaches have the potential to drastically reduce computational costs while maintaining high accuracy. [2]
3. Wavefunction-based Methods: Beyond DFT, wavefunction-based quantum chemistry methods such as Coupled Cluster, Random Phase Approximation and Quantum Monte Carlo are being developed and refined. These methods offer high accuracy for electronic structure calculations, particularly for systems where DFT may fall short. [3]
4. Sampling and Statistical Mechanics: Advances in sampling techniques and statistical mechanics are crucial for studying the thermodynamic properties of materials. Methods such as molecular dynamics and Monte Carlo simulations, in particular in combination with ab initio techniques, are constantly evolving, providing a more comprehensive understanding of material properties. [4]

Applications and Industry Integration

1. Pharmaceuticals: Electronic structure methods are increasingly used in drug design and development, enabling the prediction of molecular interactions, crystal structures, and properties with high precision. [5]
2. Catalysis: DFT and related methods are essential for understanding catalytic processes at the atomic level, aiding in the design of more efficient catalysts for industrial applications. [6]
3. Energy Storage and Conversion: Research in batteries and energy materials heavily relies on electronic structure calculations to optimise performance and develop new materials. [7]
4. Quantum Materials: The study of novel quantum materials, such as topological insulators and superconductors, is deeply rooted in advanced electronic structure methods, pushing the boundaries of our understanding of these exotic phases of matter. [8]

Future Directions

The Lennard-Jones Centre Meeting 2025 will address the future of electronic structure and DFT, focusing on emerging trends and technologies. A dedicated session on the intersection of industry and academia will explore the practical applications and commercial potential of these advancements.