New horizons in density functional theory Faraday Discussion

Welcome

Join us online in September 2020 for this virtual addition to our Faraday Discussion series. 

For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry. Many of these Discussions have become landmark meetings in their field. At this Faraday Discussion we aim to bring together online researchers working on the development of Density Functional Theory methods to examine today’s challenges.  The Discussion will be of interest to established scientists, early career researchers and post-graduate students, and will foster new interactions between chemists, physicists, materials scientists and applied mathematicians.

I look forward to welcoming you to the Discussion online.

Andrew Teale
Chair, New Horizons in Density Functional Theory

Format of the Discussion

Faraday Discussions have a special format where primary research papers written by the speakers are distributed to all participants before the meeting, and most of the meeting is devoted to discussing the papers. All delegates at the meeting, not just speakers, have the opportunity to make comments, ask questions, or present complementary or contradictory measurements and calculations during the discussion sessions. In addition, there is a dedicated poster session where further discussion takes place. The research papers and a record of the discussion are published in the journal Faraday Discussions.

Find out more about the Faraday Discussions in this video:

Scientific Themes

Density functional theory (DFT) is today’s most widely used method for practical computational electronic structure calculations across chemistry, physics and materials science. This Faraday Discussion will help to foster new interactions between chemists, physicists, materials scientists and applied mathematicians who develop new density-functional methods and rely on this approach as a key tool in their research. By sharing the latest cutting edge developments and exchanging experience regarding their relative merits the discussion should help bring these new methods to practical application quickly and effectively. 
 
The Discussion will focus on the following four themes:
 
New density-functional approximations and beyond
 
Modern DFT encompasses a large variety of extended theories including ensemble and multi-reference approaches, strong correlation, current-dependent density-functional theory, finite temperature density-functional theory and orbital-free density-functional theory. In each of these areas new, ever more accurate, functionals are required along with new techniques for their development. In this discussion session we will take a look at the latest progress in the field and examine the directions for the development of improved approximations.

Challenges for large scale simulation

Density-functional theory is being applied to larger systems and new areas, and increasingly in biological applications. This discussion session will focus on the new opportunities and applications open to density functional methods and the algorithmic development and software infrastructure required to utilize these resources.

Strong correlation in density-functional theory

Often systems that exhibit the most exotic electronic structure are challenging for present-day density functional approximations. Many such systems are of great technological interest due to their novel electronic and magnetic properties, often involving spin-charge separation. In this discussion session we will explore a wide range of approaches that are under active development to tackle this issue, giving participants insight into their relative strengths and weaknesses.

New approaches to study excited states in density-functional theory

Density-functional theory has enjoyed great success in describing many features of the excited states of systems via its time-dependent (TD) extension, TD-DFT. Despite this success, when used with modern density-functional approximations it can be difficult to describe many features of excited states. In this discussion session we aim to give insight into recent progress and to discuss a wide range of alternative / complementary approaches to describe excited states.