Frontiers in Quantum Systems in Chemistry and Physics

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 Sr 2 RuO 4 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 Schrödinger 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
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....Pages 301-318
The Macroscopic Quantum Behavior of Protons in the KHCO 3 Crystal: Theory and Experiments....Pages 319-340
A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)....Pages 341-350
Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations....Pages 351-361
Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates....Pages 363-386
Interactions and Collision Dynamics in O 2 + O 2 ....Pages 387-401
The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations....Pages 403-428
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics....Pages 429-450
Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory....Pages 451-489
 SU ( m (≤ 4)) × l 20 ↓ A 5 Group Branching Rules Revisited: Inverse Polyhedral Combinatorial Modelling via (λ) to {< λ′ >} ⊵ λ SA SST Maps....Pages 491-505
Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions....Pages 507-524
New Laser-Electron Nuclear Effects in the Nuclear γ Transition Spectra in Atomic and Molecular Systems....Pages 525-541
QED Approach to Atoms in a Laser Field: Multi-Photon Resonances and Above Threshold Ionization....Pages 543-560
A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods....Pages 561-574
Back Matter....Pages 575-587