Title: Tweaking compounds badly - towards a molecular grand-canonical ensemble density Speaker: O. Anatole von Lilienfeld, New York University Date/Time: Tuesday, November 28, 2006, 9:30am – 10:30am Location: CSRI Building, Room 90 (Sandia NM) Brief Abstract: The fundamental challenge of compound design, i.e. the reverse engineering of chemical compounds with predefined specific properties, originates in the high-dimensional and combinatorial nature of chemical space [1]. Chemical space is the hyper-space of a given set of molecular observables that is spanned by the grand-canonical variables (superimposed particle-distributions of electrons and nuclei) which define the chemical composition of stable molecules or material. A brief overview on various aspects of my research interests will lead to the presentation of a rigorous description of chemical space which exploits the notion of a grand-canonical multi-component density functional theory framework [2]. Specifically, a total energy density functional for molecular systems in contact with an electron and a proton bath is introduced using Lagrange multipliers which correspond to the energetic response to changes of the elementary particle densities. Numerical results will be shown for a molecular Fukui function, for finite temperature estimates of the redox potential of ammonia, and for intermolecular energies of formic acid interacting non-covalently with the neutral and isoelectronic 10 proton systems CH4, NH3, H2O, and HF, respectively. Implications for rational compound design and multi-scale modeling shall be discussed. [1] P. Kirkpatrick and C. Ellis. Chemical space. Nature, 432:823, 2004. CSRI POC: Ann E. Mattsson, (505) 844-9218 |