Frontiers in Quantum Systems in Chemistry and Physics

by Wilson, Stephen; Grout, P. J.; Maruani, Jean; Delgado-Barrio, Gerardo; Piecuch, Piotr

• ISBN13: 9781402087066
• ISBN10: 1402087063
• Format: Hardcover
• Copyright: 2008-11-13
• Publisher: Springer Verlag

Summary

The basic theory of matter on the nanoscale is quantum mechanics and the application of quantum mechanics to the study of the many-body problem in molecules and materials is a rapidly developing field of research. Frontiers in Quantum Systems defines the leading edge; hence it describes the new theoretical developments available to a wider audience and presents theories which provide, for example, new insights into the structure of increasing complex molecular systems or molecules in a variety of environments. New computational techniques and practices are accessed, exploiting the wide range of equipment available to the researcher from 'œleadership' class supercomputers to distributed workstations and the internet. Just as important as the development of new theories and computer algorithms are the new areas of application, the ever expanding list of application areas in which studies at the quantum level are providing valuable insights. Frontiers in Quantum Systems will allow new areas of application to be exposed to a wider audience.

Table of Contents

Workshop
Introduction to the Workshop	p. 3
Quantum Systems in Chemistry and Physics XIIth Workshop Report	p. 9
Proceedings
Study of the Electronic Structure of the Unconventional Superconductor Sr[subscript 2]RuO[subscript 4] by the Embedded Cluster Method	p. 33
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry	p. 49
Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies	p. 67
Guidelines on the Contracted Schrodinger Equation Methodology	p. 175
Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level	p. 203
Dirac-Coulomb Equation: Playing with Artifacts	p. 215
Are Einstein's Laws of Relativity a Quantum Effect?	p. 239
Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions from Li to Kr	p. 257
Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings	p. 273
Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach	p. 289
Generalised Spin Dynamics and Induced Bounds of Automorphic [A subscript n]X, [AX subscript n] NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP	p. 301
The Macroscopic Quantum Behavior of Protons	p. 319
A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)	p. 341
Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations	p. 351
Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates	p. 363
Interactions and Collision Dynamics in O[subscript 2] + O[subscript 2]	p. 387
The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations	p. 403
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics	p. 429
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory	p. 451
SU(m([less than or equal] 4)) x J[subscript 20] [down arrow] A[subscript 5] Group Branching Rules Revisited: Inverse Polyhedral Combinatorial Modelling via ([lambda] to {< [lambda]' >} [characters not reproducible] [lambda subscript SA] SST Maps	p. 491
Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions	p. 507
New Laser-Electron Nuclear Effects in the Nuclear [gamma] Transition Spectra in Atomic and Molecular Systems	p. 525
QED Approach to Atoms in a Laser Field: Multi-Photon Resonances and Above Threshold Ionization	p. 543
A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods	p. 561
Index	p. 575
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