New horizons in density functional theory Faraday Discussion

2 - 4 September 2020, Cambridge, United Kingdom


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Introduction

Welcome

On behalf of the scientific committee, I would like to extend a warm invitation to you to join us in Cambridge in September 2020 for a Faraday Discussion on New Horizons in Density Functional Theory.

Faraday Discussions are unique international scientific conferences that focus on rapidly developing areas of chemistry and their interfaces with other scientific disciplines. Many Discussions have become landmarks in their field, and I hope you will join us at this Discussion to make your contribution to this famous series of meetings.

At this Faraday Discussion we aim to bring together researchers working on the development of Density Functional Theory methods to examine today’s challenges and provide a glimpse into the future development of this central theory.  The Discussion will be of interest to established scientists as well as post-graduate students and will foster new interactions between chemists, physicists, materials scientists and applied mathematicians.

I very much hope you will join us in Cambridge and I look forward to welcoming you.

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. It is not only the first alternative for running simulations, but it has also delivered an alternative view-point for thinking about the electronic structure of an enormous range of molecular and solid state systems. Fuelled by a rapid increase in computational power and the advent of linear scaling technologies the systems to which DFT may be applied have become ever larger, more complex and more diverse. This rapid growth in the range of problems that may be subjected to computational study has often highlighted new challenges for DFT methodologies in terms of accuracy, speed and scope, spurring many new developments in the field.
 
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 format of the Faraday discussion is an important accelerator for the exchange of ideas in a manner that is not usually possible at conventional meetings.
 
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. The quality of these functionals is the decisive factor in deciding the applicability of these theories. In this discussion 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 enjoys a central position in electronic structure theory because of a favourable combination of accuracy and computational tractability. This is enabling the theory to be applied to larger systems and new areas, increasingly in biological applications. The discussion 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 and simple local and semi-local models fail dramatically for these systems. Many such systems are of great technological interest due to their novel electronic and magnetic properties, often involving spin-charge separation. To enable the study of spintronic materials, Mott insulators, spin-Peierls and heavy fermion materials using density-functional theory fundamentally new approaches are required for the description of electron correlation. In this discussion 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 a range of important features including; charge-transfer states, Rydberg states, multiply excited states, conical intersections etc. In this discussion we aim not only to give insight into the progress that has been made in resolving these shortcomings, but also to discuss a wide range of alternative / complementary approaches to describe excited states.

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, for more information please refer to the ‘bursaries’ section on this page.
Speakers
Abstract Submission

Oral Abstracts

A full research paper containing new unpublished results always accompanies oral presentations at Faraday Discussions. Submit an oral/paper abstract by 25 November 2019 if you wish to be considered for an oral presentation and associated published paper. The oral/paper abstract should outline current research in progress. Authors of the selected abstracts must then submit a full research paper with a significant amount of new, unpublished work by 2 March 2020

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 22 June 2020. Posters are displayed throughout the meeting. 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.  
Registration
Please read the registration information before registering.  You can register by clicking on the online registration link on this page.  Please note accommodation is not included in the registration fee.
For non-member registrants attending this event, affiliate membership of the Royal Society of Chemistry is available until the end of 2021, the affiliate membership application will be processed and commence once the registrant has attended the event.

Registration includes:
  • Attendance at the sessions
  • Refreshments throughout the meeting
  • Lunch on all 3 days
  • Attendance at the poster drinks reception on Wednesday 2 September
  • Attendance at the conference dinner on Thursday 3 September
  • Electronic access to the discussion pre-prints
  • A copy of the final theme issue of Faraday Discussion Volume containing papers presented at the Discussion (issued approximately 6 months after the meeting)**
Regsitration fees are as follows:
 
Early Bird 
(by 13 July 2020)
Standard
(by 3 August 2020)
Members* £304.17 £350
Non-members £395.83 £441.67
Student Members* £145.83 £191.67
Student Non-members £170.83 £216.67
Prices above do not include VAT. This will be added during registration at the prevailing rate.

* If you are an Royal Society of Chemistry member and wish to register for this meeting, please select the member option on the online registration page. You will need to enter your membership number.

**Excluding students, who can order the volume at a reduced price at the conference.  

Student Delegates

In order to encourage undergraduate or postgraduate students to attend the Discussion, a reduced conference fee (to include a set of pre-prints but not the final Discussion Volume) is available. This fee applies to those undertaking a full time course for a recognised degree or a diploma at a university or equivalent institution.

A copy of the publication may be purchased at less than half price, only for orders placed at the meeting where an application form will be made available.  

Conference Dinner

The conference dinner on Thursday 3 September is included in the regsitration fee.  
Book now

Terms and Conditions for Events run by the Royal Society of Chemistry

Bursaries
We have two types of grants available to attend this meeting:
  • A limited number of non-competitive travel grants of up to £200 are available for PhD students and early career scientists. These are assigned on a first come, first served basis. Applicants must be Royal Society of Chemistry members of any level at the time of making their application
  • Competitive grants of up to £800 are available to assist with international travel expenses for PhD students, postdocs within 10 years of completing their PhD and early career scientists (including technicians and industrialists) within 10 years of leaving full time education. In addition, applicants must be Royal Society of Chemistry members of any level at the time of making their application.

To take advantage of the competitive grants and many other benefits, become a member. Follow the link on the right hand side to find out more and join today!

Applications for either grant should be submitted as early as possible.
 
Please see respective terms & conditions for full eligibility information. 

Grants for Carers

You can apply for up to a maximum of £1000/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).
These 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. 
Sponsorship & supporting organisations
A selection of sponsorship opportunities is available for companies who would like to promote their activities at New horizons in density functional theory Faraday Discussion

As well as booking a table top exhibition space, there are opportunities to sponsor social events, advertise in the abstract book or place a promotional item in delegate packs. For further information and prices please download the sponsorship menu from this page.

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 New horizons in density functional theory Faraday Discussion, please contact the Commercial Sales Department at the Royal Society of Chemistry (solutions@rsc.org) 
Venue
Downing College

Grace Howard Room, Downing College, Regent Street, Cambridge, CB2 1DQ, United Kingdom

Accommodation
There are a limited number of rooms available to book on site direct with Downing College, £114 per night (single en-suite B&B) please follow these instructions:
  • Enter the Promotional Code: RSCSEPTEMBER
  • Click on the calendar on the right and scroll right to September 2020
  • Clicking on both the arrival (from 1st) and departure (latest 5th) to highlight the days and click ‘Next’ 
  • Enter the number of people staying aged 21 or over and click ‘Check availability’
  • The room availability will then show at the bottom of the screen
  • Select the number of rooms required from the drop down and click ‘Next’
  • Review booking (if wrong click red trash bin in top corner). Click ‘Next’
  • Click blue box in middle of screen “Checkout as guest”

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