Beschreibung
In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone's throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of 'Quantum Systems in Chemistry and Physics' therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design - to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.
Inhaltsverzeichnis
Part I - Workshop Introduction to the Workshop Stephen Wilson Quantum Systems in Chemistry and Physics XII Workshop Report Stephen Wilson Part II - Proceedings Study of the electronic structure of the unconventional superconductor Sr2RuO4 by the embedded cluster method Ilya G. Kaplan and Jacques Soullard An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh, Johannes Hachmann, Eric Neuscamman, Haitao Wang, and Takeshi Yanai Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies Maricris D. Lodriguito and Piotr Piecuch Guidelines on the Contracted Schrödinger Equation Methodology C. Valdemoro, D.R. Alcoba, L.M. Tel, and E. Perez-Romero Molecular Energy Decompositions in the Hilbert-space of Atomic Orbitals at Correlated Level Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain and Alicia Torre Dirac-Coulomb Equation: Playing with Artifacts G. Pestka, M. Bylicki, and J. Karwowski Are Einstein¿s Laws of Relativity a Quantum Effect? E.J. Brändas Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions, from Li to Kr R.L. Pavlov, J. Maruani, L.M. Mihailov, Ch.J. Velchev, and M. Dimitrova-Ivanovich Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings Ioan Bâldea and Lorenz S. Cederbaum Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-based Fragmentation Approach Wei Li, Hao Dong, and Shuhua Li Generalised Spin Dynamics & Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP F.P. Temme The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments Francois Fillaux, Alain Cousson, and Matthias J. Gutmann A DFT study of adsorption of gallium and gallium nitrides on Si(111) Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis Viscosity of liquid water via equilibrium molecular dynamics simulations Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter, Juan S. Medina, Begona Gonzalez, Jose V. Aleman, Juan L. Gomez, Pablo Sangra, Jose J. Santana, and MarÃa E. Torres Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates R. MartÃnez-Casado, J.L. Vega, A.S. Sanz, and S. Miret-Artes Interactions and collision dynamics in O2+O2 Jose Campos-MartÃnez, Marta I. Hernandez, Massimiliano Bartolomei, Estela Carmona-Novillo, Ramon Hernandez-Lamoneda, and Fabrice Dayou The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations Ivan Hubac and Stephen Wilson Alternative technique for the constrained variational problem based on an asymptotic projection method: I. Basics V.N. Glushkov, N.I. Gidopoulos, and S. Wilson Alternative technique for the constrained variational problem based on an asymptotic projection method: II. Applications to open-shell self-consistent field theory V.N. Glushkov, N.I. Gidopoulos, and S. Wilson SU(m(_<4))ÿ S20 | A5 Group Branching Rules Revisited F.P. Temme Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions A.V. Glushkov, O.Yu. Khetselius, E.P. Gurnitskaya, A.V. Loboda, T.A. Florko, D.E. Sukharev, and L. Lovett New Laser-Electron Nuclear Effects in the Nuclear g Transition Spectra in Atomic and Molecular Systems S.V. Malinovskaya, A.V. Glushkov, and O.Yu. Khetselius QED approach to atoms in a laser field: Multi-phot ...
