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Industry interactions of the electronic structure research community in Europe

We acknowledge financial support from the University of Cambridge and the Psi-k network in the production of this report. Psi-k [http://www.psi-k.org/] is a network of the European ab initio research community. This report explores the interactions of the academic Psi-k community with industry. The evidence presented is mainly based on a semi-quantitative survey and interviews of network members, and the analysis stands in the context of a prior report on the economic impact of molecular modelling [1] as well as of a recent study into Science-to-Business (S-2-B) collaborations [2] in general. Pertinent findings of the economic impact report were that the dominant electronic structure method, Density Functional Theory (DFT), is the most widely accepted 'molecular modelling' method and that it has become established in the electronics industry. Also of significance are the more than average growth in the number of patents which include DFT, and the growing interest in the potential of modelling in a wider circle of researchers in industry. The S-2-B study [2] emphasized the key role of the Principal Investigator (PI) in establishing and maintaining a satisfactory relationship, and the importance to industry of 'soft' objectives relative to outcomes with hard metrics. All Psi-k board, working group and advisory group members, a total of about 120 people were invited to take part in the study, and 40 people responded, representing more than 400 scientists from 33 different institutions in 12 European countries. While it is acknowledged that this group will to some extent pre-select those with industry collaborations, the result that 90% of respondents work with industry is still significant. Main industry sectors of the collaborators are materials, electronics, automotive and aerospace and software. Density functional theory is almost always used in industry collaborations but classical and higher level theory also feature strongly. It was noted that the Psi-k network represents some of the most widely used electronic structure codes in the world. In fact, all electronic structure codes available in the leading commercial packages (see Table 2) originate from Europe and are used at a few hundred industrial sites worldwide. Psi-k groups that work with industry collaborate on average with 2-3 companies, typically on a long term basis. It is interesting that small groups are just as likely to collaborate with industry as larger ones, and also with roughly the same number of companies. There is however a correlation between the number of collaborating companies and …