Celebrating our Perspective ‘DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science’

A stylised graphic showing a map of the world with various pins showing locations of the 70 authors of the Perspective article, overlaid on top of the graphic is an illustration of a conference table with people sitting around it, the conference table is a in the shape of a globe.

Featured on the cover of Physical Chemistry Chemical Physics Issue 47, and selected as a PCCP HOT Article, “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science” is already receiving a great deal of attention in the community.


The perspective, the first of its kind in PCCP, and the first such on Density Functional Theory (DFT), takes the form of a roundtable discussion featuring 70 authors, many of whom are active members of PCCP’s Advisory Board. The Perspective covers the history, present status, and future of density-functional theory (DFT), and adds up to an impressive 85 pages, with 777 references. Readers are encouraged to continue the exchange of views by contacting the authors.


Of the 26 total questions discussed by the authors, the topics ranged from the nebulous “What is DFT?” to the more specific “What format should workshops and conferences take in the future?”.


An example of the at times lively debate regarding DFT comes at question 3.8, “What has DFT told us about the real world?”, in which some authors such as Vincenzo Barone even question “what is the meaning of the “real world”?”.

A black and white image of Prof. Robert Jones Co-author Dr. Robert Jones (Peter Grünberg Institut, Germany) noted “I participated in (and survived) the struggle of a small number of scientists to convince the overwhelming majority of theoretical chemists that density-functional calculations could play an important role in chemistry,” and expressed his hope that this rejection of unfamiliar ideas would not be repeated in the density-functional community.

Many authors noted that methods for the teaching and sharing of information about DFT have diversified during the ongoing pandemic and spoke favourably of the new mixture of hybrid online and in person options for workshops and conferences.

The myriad benefits of this, including reducing carbon footprints, improving accessibility, and benefitting scientists with caring responsibilities, were all noted favourably during the discussion.

In the spirit of the project, we asked some of the co-authors of this landmark perspective to share their thoughts on its development and its unique round-table discussion format.

Co-author Dr. Simen Kvaal (University of Oslo, Norway) noted that many of the 70 authors are “world famous in the quantum chemistry community”

A black and white image of Simen Kvaal
A black and white image of Prof. Tim Gould “It was a really pleasurable and unique opportunity to cover a breadth of DFT topics in a novel way,” said co-author Prof. Tim Gould (Griffith University, Australia), “The round table format forced me to think about some things in new ways and gave me a chance to see how others think, so was a valuable learning opportunity even prior to the final product.”

“I also consider it really valuable that the manuscript focused so much on theory, which doesn’t have the same “review”-style attention as DFT applications. From my personal perspective it was a good chance to clarify some misconceptions.”

You can read the perspective here.

PCCP is a high-impact, international journal publishing cutting-edge original work in physical chemistry, chemical physics, and biophysical chemistry. For more information and to keep up to date with latest journal news, follow our blogTwitternewsletter and e-TOC alerts.



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