Frontiers in Quantum Systems in Chemistry and Physics

1. Front Matter

   Pages i-xi

   PDF

2. Workshop

   1. Introduction to the Workshop

      • Stephen Wilson

      Pages 3-8

   2. Quantum Systems in Chemistry and Physics XIIth Workshop Report

      • Stephen Wilson

      Pages 9-29

3. Proceedings

   1. Study of the Electronic Structure of the Unconventional Superconductor Sr2RuO4 by the Embedded Cluster Method

      • Ilya G. Kaplan, Jacques Soullard

      Pages 33-48

   2. 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 et al.

      Pages 49-65

   3. Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies

      • Maricris D. Lodriguito, Piotr Piecuch

      Pages 67-174

   4. Guidelines on the Contracted Schrödinger Equation Methodology

      • Carmela Valdemoro, Diego Ricardo Alcoba, Luis Maria Tel, Encarnación Pérez-Romero

      Pages 175-201

   5. Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level

      • Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, Alicia Torre

      Pages 203-214

   6. Dirac-Coulomb Equation: Playing with Artifacts

      • Grzegorz Pestka, Mirosław Bylicki, Jacek Karwowski

      Pages 215-238

   7. Are Einstein’s Laws of Relativity a Quantum Effect?

      • Erkki J. Brändas

      Pages 239-255

   8. Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions from Li to Kr

      • Rossen L. Pavlov, Jean Maruani, L. M. Mihailov, Ch. J. Velchev, M. Dimitrova-Ivanovich

      Pages 257-272

   9. Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings

      • Ioan Bâldea, Lorenz S. Cederbaum

      Pages 273-287

   10. Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach

       • Wei Li, Hao Dong, Shuhua Li

       Pages 289-299

   11. Generalised Spin Dynamics and Induced Bounds of Automorphic [A] _n X, [AX] _n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP

       • Francis P. Temme

       Pages 301-318

   12. The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments

       • François Fillaux, Alain Cousson, Matthias J. Gutmann

       Pages 319-340

   13. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)

       • Demeter Tzeli, Giannoula Theodorakopoulos, Ioannis D. Petsalakis

       Pages 341-350

   14. Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations

       • Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter, Juan S. Medina, Begoña González et al.

       Pages 351-361

   15. Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates

       • Ruth Martínez-Casado, José Luis Vega, Ángel S. Sanz, Salvador Miret-Artés

       Pages 363-386

   16. Interactions and Collision Dynamics in O2 + O2

       • José Campos-Martínez, Marta I. Hernández, Massimiliano Bartolomei, Estela Carmona-Novillo, Ramón Hernández-Lamoneda, Fabrice Dayou

       Pages 387-401

   17. The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations

       • Ivan Hubač, Stephen Wilson

       Pages 403-428

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.

• Many-Body Problem
• adsorption
• chemistry
• crystal
• diffusion
• electron
• hyperfine
• perturbation theory
• quantum chemistry
• quantum dot
• quantum electrodynamics
• quantum mechanics
• renormalization
• structure
• theoretical chemistry

• Department of Chemistry Physical & Theoretical Chemistry Laboratory, University of Oxford, Oxford, UK

  Stephen Wilson, Peter J. Grout

• Laboratoire de Chimie Physique Matière et Rayonnement, UPMC, Paris, France

  Jean Maruani

• Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

  Gerardo Delgado-Barrio

• Department of Chemistry, Michigan State University, East Lansing, USA

  Piotr Piecuch

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