Ebook: Frontiers in Quantum Systems in Chemistry and Physics

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 in Chemistry and Physics 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 “leadership” 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 Systemsin Chemistry and Physics allows new areas of application to be exposed to a wider audience.

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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 in Chemistry and Physics 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 “leadership” 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 Systemsin Chemistry and Physics allows new areas of application to be exposed to a wider audience.

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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 in Chemistry and Physics 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 “leadership” 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 Systemsin Chemistry and Physics allows new areas of application to be exposed to a wider audience.

Content:
Front Matter....Pages i-xi
Introduction to the Workshop....Pages 3-8
Quantum Systems in Chemistry and Physics XIIth Workshop Report....Pages 9-29
Study of the Electronic Structure of the Unconventional Superconductor Sr2RuO4 by the Embedded Cluster Method....Pages 33-48
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry....Pages 49-65
Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies....Pages 67-174
Guidelines on the Contracted Schr?dinger Equation Methodology....Pages 175-201
Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level....Pages 203-214
Dirac-Coulomb Equation: Playing with Artifacts....Pages 215-238
Are Einstein’s Laws of Relativity a Quantum Effect?....Pages 239-255
Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions from Li to Kr....Pages 257-272
Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings....Pages 273-287
Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach....Pages 289-299
The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments....Pages 301-318
A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)....Pages 319-340
Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations....Pages 341-350
Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates....Pages 351-361
The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations....Pages 363-386
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics....Pages 387-401
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory....Pages 403-428
Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions....Pages 429-450
New Laser-Electron Nuclear Effects in the Nuclear ? Transition Spectra in Atomic and Molecular Systems....Pages 451-489
QED Approach to Atoms in a Laser Field: Multi-Photon Resonances and Above Threshold Ionization....Pages 491-505
A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods....Pages 507-524
Back Matter....Pages 525-541
....Pages 543-560