First-principles energetics of water clusters and ice: a many-body analysis.

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for cluster, solid, and liquid forms of water. Recent work has stressed the importance of DFT errors in describing dispersion, but we note that errors in other parts of the energy may also contribute. We obtain information about the nature of DFT errors by using a many-body separation of the total energy into its 1-body, 2-body, and beyond-2-body components to analyze the deficiencies of the popular PBE and BLYP approximations for the energetics of water clusters and ice structures. The errors of these approximations are computed by using accurate benchmark energies from the coupled-cluster technique of molecular quantum chemistry and from quantum Monte Carlo calculations. The systems studied are isomers of the water hexamer cluster, the crystal structures Ih, II, XV, and VIII of ice, and two clusters extracted from ice VIII. For the binding energies of these systems, we use the machine-learning technique of Gaussian Approximation Potentials to correct successively for 1-body and 2-body errors of the DFT approximations. We find that even after correction for these errors, substantial beyond-2-body errors remain. The characteristics of the 2-body and beyond-2-body errors of PBE are completely different from those of BLYP, but the errors of both approximations disfavor the close approach of non-hydrogen-bonded monomers. We note the possible relevance of our findings to the understanding of liquid water.

External corporate venture capital investment: Towards a framework for capturing and measuring strategic value

This paper presents the initial results of on-going research in the field of external Corporate Venture Capital (CVC) investments, i.e. equity investments of large corporations in entrepreneurial ventures which originated outside the corporation. The research is motivated by the fact that external CVC plays an increasingly important role within the strategy of corporations. Driven by a general trend towards a more open approach to innovation, companies see particular value in external corporate venturing as a tool to gain, for example, access to complementary technologies and a general window on technology developments. The review of literature in the field of external corporate venturing clearly reveals that theoretical gaps exist in understanding mechanisms for capturing value and measurements of this value. To help close these gaps, the research addresses the underlying question "How do corporations and start-ups capture and measure strategic value through external CVC investments" by using embedded, multiple case studies. Following an initial set of case studies, steps towards the development of a framework for capturing and measuring strategic value from CVC investments are outlined within this paper and the resulting preliminary framework is presented. The paper closes with an outlook on ongoing and future research steps. © 2009 PICMET.