Why a Discussion Meeting about Quantum Crystallography?
The term "Quantum Crystallography" is becoming popular in physical chemistry. For example, in 2018 Quantum Crystallography will be for the first time the main topic of the prestigious Erice International School of Crystallography. But what is exactly Quantum Crystallography? Its meaning has several aspects and its applications can range from material science over biology to theoretical simulations, involving X-ray, neutron and electron diffraction as well as Compton scattering. Furthermore, and more confusingly, its name is sometimes used as a modern buzzword in funding proposals or research articles.
The term was actually coined in the mid 1990s by Massa, Huang and Karle for methods that exploit "crystallographic information to enhance quantum mechanical calculations and the information derived from them". But there is a second aspect, a converse definition, that was also pointed out by the same authors in 1999: "... quantum mechanics... can greatly enhance the information available from a crystallographic experiment". With many novel methods evolving concerning both aspects of the definition by Massa, Huang and Karle, and with the unclear use of the term "Quantum Crystallography", we believe that it is time to re-initiate and unite the efforts in the community under a well-defined term "Quantum Crystallography".
The term was actually coined in the mid 1990s by Massa, Huang and Karle for methods that exploit "crystallographic information to enhance quantum mechanical calculations and the information derived from them". But there is a second aspect, a converse definition, that was also pointed out by the same authors in 1999: "... quantum mechanics... can greatly enhance the information available from a crystallographic experiment". With many novel methods evolving concerning both aspects of the definition by Massa, Huang and Karle, and with the unclear use of the term "Quantum Crystallography", we believe that it is time to re-initiate and unite the efforts in the community under a well-defined term "Quantum Crystallography".
Goals of the Meeting
Of course, such a re-definition and re-initiation of a research field can only happen in a discourse between the developers and users of quantum crystallographic methods as well as the experts of neighbouring research domains. During the CECAM Discussion Meeting we will discuss strategies and clarify problems with a representative selection of researchers that work in the fields of Quantum Crystallography, experimental electron density, theoretical chemistry, protein crystallography, material science, electron diffraction, etc.. Our goals are to start a discourse in our research community as a result of the CECAM meeting, spark discussions in the literature, bundle efforts for future committees, centres or funding initiatives, and communicate the exciting opportunities of Quantum Crystallography to the broader chemical community.
Preliminary Program
The workshop will take place in Nancy (France) on the 19th and 20th of June 2017.
On the first day, after an opening lecture given by Prof. Louis Massa (Hunter College - City University of New York) on the early days of the field, all the participants will give short talks where they will briefly describe their personal view of Quantum Crystallography, mainly in relation to their current research activities.
The second day will be dedicated to discussion around the theme "Quantum Crystallography". After a first round-table, we plan to have a "rebuttal session" where everybody will have the possibility to express his/her own ideas in light of the previous talks and discussions. After that, another round-table will take place and final conclusions will be drawn.
The definitive program can be found here.
On the first day, after an opening lecture given by Prof. Louis Massa (Hunter College - City University of New York) on the early days of the field, all the participants will give short talks where they will briefly describe their personal view of Quantum Crystallography, mainly in relation to their current research activities.
The second day will be dedicated to discussion around the theme "Quantum Crystallography". After a first round-table, we plan to have a "rebuttal session" where everybody will have the possibility to express his/her own ideas in light of the previous talks and discussions. After that, another round-table will take place and final conclusions will be drawn.
The definitive program can be found here.