Correlated electronic structure Faraday Discussion

17 - 19 July 2024, London, United Kingdom



Join us for this edition of the Faraday Discussion series. The Faraday Discussions are unique international discussion meetings that address current and emerging topics at the forefront of the physical sciences.
This meeting is for established and early-career scientists and postgraduate working in the area of electronic structure. It will provide an ideal forum to reflect on where the field is, and the grand challenges which remain to be tackled, in order to extend its applicability to wider communities. On behalf of the organising committee, we look forward to welcoming you to London, or if you are joining us virtually, online.

George Booth and Ali Alavi


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.


In electronic structure for realistic systems, we are lucky that the equations governing the observable properties of molecules, materials and their reactions are known, from the nature of their interacting quantum-mechanical constituents. However, these equations are unfortunately insoluble in general, and their approximate, yet accurate and scalable numerical solution has long been sought after. Progress in this field holds the promise of widespread impact in the predictive computational determination of molecular properties, unique insight into reaction pathways and intermediates, the inverse design of materials, and much more. Innovative and emerging methods for the numerical solution to these equations have long outstripped the ability of brute force approaches, with a diversification and combination of approaches key to the developments in the field. These have allowed theoreticians to model ever larger systems, with increasingly reliable accuracies.
However, there are still a growing number of systems where the resolution necessary for predictive accuracy, key insights and the guiding of experimental design still alludes us, particularly in cases where the electronic correlation is strong and the standard approach of density functional theory is uncertain. These arise in an increasingly documented set of cases, ranging from bond-breaking, heterogeneous catalysis, and electronic excitations. We will therefore look towards the prospects and directions in post-mean-field electronic structure theory, discussing some of the main emerging paradigms for realistic electronic structure in both molecular and materials settings for these more demanding electronic structure cases. These directions will be set in the context of outstanding challenges, current limitations and experimental needs in the field, and will be focused into the following four (inter-related) research themes:

Novel perturbative and variational methods for stronger correlations
Perturbation theory and variational principles are two of the most important (arguably even the only) tools that a many-body quantum theorist has at their disposal, with new approaches exploring different functional forms, self-consistent schemes, or partitionings of the problem in different situations.We will discuss the importance and prevalence of stronger correlation in quantum chemistry and ab initio materials, and how this can be well described within current and emerging paradigms. Importantly, there are needs to effectively combine perturbative and variational schemes once a strongly correlated subspace is identified. There are a number of potential issues with existing approaches in this area, and questions remain as to the best approaches in the future. The session will frame the challenge of stronger correlation effects, on which many approaches in the overall programme will rest.

Magnetism and spin physics
Strong spin fluctuations are known to mediate the effective interactions in systems from biological active sites, to molecular magnets, nanoparticles and anti-ferromagnetic materials. At the heart of this problem is a many-body problem of interacting spins, but to what extent this spin problem can be isolated from the rest of the correlated charge dynamics in real systems remains an open question. Does this challenge of spin physics require a different approach to treating the rest of the correlated problem, and are there advantages to particular representations of the problem? We will investigate the challenge of magnetism in correlated electron problems from both a physical and methodological perspective, in cases of large isolated local spin moments, as well as cases where many local moments couple together. Questions as to the scope of strong spin fluctuations in ab initio modelling will be framed in the context of the overall discussions, as well as the challenge of magnetism and spin physics in the wider field.

Stochastic and low-scaling approaches for quantitative accuracy and beyond ground states
New representations and exploitation of structure in the quantum variables of a theory can lead to significant computational benefits which broaden the scope of a method and lower complexity, while retaining a high degree of accuracy for realistic hamiltonians. These build on principles such as locality, sparsity or low-rank of the interacting physics in different domains and representations. Stochastic approaches are growing in prevalence in ab initio applications, as well as increasingly efficient and accurate low-scaling methods to access large system sizes. But what are the frontiers and these approaches, and what are the outstanding challenges as they are pushed to ever larger systems and the corresponding emergent physics? How has the prominence of machine learning in the field changed the prospects of electronic structure methods, and what are the new approaches emerging which can take the applicability of these methods to the next level? These questions will be discussed through the lens of the wider physical challenges which are still outstanding in the field, focussing on the niche of application for each of these methods, and the synergies between them.

Extended and condensed phase systems
Quantum chemical approaches have been known to be dismissed by some as too computationally costly and high-scaling for application to extended systems and the condensed phase. However, we know that this is changing, with the successful application of an increasingly large repertoire of correlated methods in ab initio materials science. However, we have long known that ‘more is different’, and to what extent can we port models designed for molecular systems to the solid state? What new challenges emerge from treating large-scale extended systems, e.g. metals, screening, phase transitions, in challenges which don’t traditionally arise in molecular contexts, and what ramifications does this entail for the methodology which we should apply? What is the ‘value-added’ for explicitly correlated methods in this domain? Furthermore, the shifting emphasis from experimentalists and ‘users’ in the field to quantities such as spectral functions and dynamical response poses additional challenges in these hard to simulate properties. In this session, we will discuss the prospects for adoption of correlated methods and the methodological changes required to get around both the technical challenges, and changing physical phenomena. We will discuss multi-resolution and multi-scale approaches in the field, and how combining different approaches discussed can lead to progress in the field.
tings that address current and emerging topics at the forefront of the physical sciences.
Abstract Submission

Oral Abstracts

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. 

Papers must be submitted by 26 February 2024 and be full research papers with a significant amount of new, unpublished work. The research papers are reviewed upon submission and are sent to all delegates 4 weeks before the meeting so they can be read in advance. At the meeting the presenting author is allowed five minutes to highlight the main points of their paper, and the rest of the time is for discussion. The discussion is recorded and will be published alongside the research paper in the Faraday Discussion Volume. 

Poster Abstracts 

Submit your poster abstract by 13 May 2024. Posters are displayed throughout the meeting and a poster session is held on the first evening. The Faraday Division Poster Prize will be awarded to the best poster presented by a student at the conference.

Additional Information 

Authors will be notified of the outcome of the review process within about 6 weeks of the submission deadline. The abstracts should be no longer than one A4 page in portrait layout. Please ensure you provide the details of the presenting author and indicate whether you are submitting an abstract for oral or poster presentation

Researcher Development and Travel Grants

If you are an RSC Member and you are one of the following
  • A PhD student; 
  • An academic researcher within 10 years of completion of a PhD (including postdoctoral researchers); 
  • Working in the industry within 10 years of leaving full-time education or; 
  • A technician within 10 years of leaving full-time education.
  • You can apply for up to £500 to support your participation in this event.

Please note it is not necessary to have confirmation of abstract acceptance before applying for a Researcher Development and Travel Grant and we encourage you to apply as early as possible. This Grant is open for 11 months of the year – January to November. 

Applicants must apply for activities occurring at least 2 months from the end of your application month. Please see the website for up-to-date information on eligibility, how to apply and submission deadlines.

Researcher Development and Travel Grants can be applied for in addition to Grants for Carers and Assistance Grants.

Grants for Carers

Grants for carers have been introduced following the Royal Society of Chemistry Breaking the barriers report where 78% of chemists working in UK academia felt that managing parenting and/or caring responsibilities has an impact on women’s retention and progression. This fund is not limited to women scientists and welcomes applications from anyone with caring responsibilities. These grants have been supported by The Royal Society of Chemistry’s Chemists’ Community Fund.

You can apply for up to a maximum of £1200/year to assist with additional financial costs that you incur for care usually provided by you whilst you attend a chemistry related meeting, conference or workshop or a professional development event.

Caring responsibilities are wide and varied, and so each application will be individually assessed, examples of applications that we will consider include:
  • paying for extra home help or nursing care for a dependent whilst you will not be present
  • additional medical/respite care for a dependent whilst you will not be present
  • travel expenses for a relative to travel with you to care for dependents whilst you attend a meeting or event
  • paying for extended hours with a care worker/childminder/play scheme to cover time when you will arrive home later than normal.
You are eligible to apply if: 
  • you are a chemist
  • you will incur additional caring expenses whilst attending a chemistry-related meeting, conference, event or workshop or a professional development event
  • you will use these funds to cover the cost of care that you usually provide 
  • you are based in the UK or Ireland or if not, you will normally have held three years RSC membership (past or current).
Sponsorship & supporting organisations
RA selection of sponsorship opportunities is available for companies who would like to promote their activities at the 2024 Faraday Discussion series.
There are opportunities available to become the Faraday Discussion series sponsor,  Research & Development partner or poster prize series sponsor as well as some individual meeting options. A sponsorship menu document is available to download from this page with more details and prices.
Please note that exhibition spaces are limited, spaces will be allocated on a first come first served basis.
If you would like more information about sponsoring the 2024 Faraday Discussion series, please contact the Commercial Sales Department at the Royal Society of Chemistry on
The Royal Society of Chemistry

The Royal Society of Chemistry, Burlington House, Piccadilly, London, W1J 0BA, United Kingdom

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