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図書

図書
edited by C. Guet ... [et al]
出版情報: Les Ulis : EDP sciences , Berlin ; Tokyo : Springer, c2001  xxxv, 584 p. ; 23 cm
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目次情報: 続きを見る
Lecturers
Preface
Contents
Experimental Aspects of Metal Clusters / T.P. MartinCourse 1:
Introduction / 1:
Subshells, shells and supershells / 2:
The experiment / 3:
Observation of electronic shell structure / 4:
Density functional calculation / 5:
Observation of supershells / 6:
Fission / 7:
Concluding remarks / 8:
Melting of Clusters / H. HaberlandCourse 2:
Cluster calorimetry
The bulk limit / 2.1:
Calorimetry for free clusters / 2.2:
Experiment
The source for thermalized cluster ions / 3.1:
Caloric curves
Melting temperatures / 4.1:
Latent heats / 4.2:
Other experiments measuring thermal properties of free clusters / 4.3:
A closer look at the experiment
Beam preparation / 5.1:
Reminder: Canonical versus microcanonical ensemble / 5.1.1:
A canonical distribution of initial energies / 5.1.2:
Free clusters in vacuum, a microcanonical ensemble / 5.1.3:
Analysis of the fragmentation process / 5.2:
Photo-excitation and energy relaxation / 5.2.1:
Mapping of the energy on the mass scale / 5.2.2:
Broadening of the mass spectra due to the statistics of evaporation / 5.2.3:
Canonical or microcanonical data evaluation / 5.3:
Results obtained from a closer look
Negative heat capacity / 6.1:
Entropy / 6.2:
Unsolved problems
Summary and outlook
Excitations in Clusters / G.F. BertschCourse 3:
Statistical reaction theory
Cluster evaporation rates
Electron emission
Radiative cooling / 2.3:
Optical properties of small particles
Connections to the bulk
Linear response and short-time behavior / 3.2:
Collective excitations / 3.3:
Calculating the electron wave function
Time-dependent density functional theory
Linear response of simple metal clusters
Alkali metal clusters
Silver clusters
Carbon structures
Chains
Polyenes
Benzene / 6.3:
C60 / 6.4:
Carbon nanotubes / 6.5:
Quantized conductance / 6.6:
Density Functional Theory, Methods, Techniques, and Applications / S. Chrétien ; D.R. SalahubCourse 4:
Density functional theory
Hohenberg and Kohn theorems
Levy's constrained search
Kohn-Sham method
Density matrices and pair correlation functions
Adiabatic connection or coupling strength integration
Comparing and constrasting KS-DFT and HF-CI
Preparing new functionals
Approximate exchange and correlation functionals
The Local Spin Density Approximation (LSDA) / 7.1:
Gradient Expansion Approximation (GEA) / 7.2:
Generalized Gradient Approximation (GGA) / 7.3:
meta-Generalized Gradient Approximation (meta-GGA) / 7.4:
Hybrid functionals / 7.5:
The Optimized Effective Potential method (OEP) / 7.6:
Comparison between various approximate functionals / 7.7:
LAP correlation functional
Solving the Kohn-Sham equations / 9:
The Kohn-Sham orbitals / 9.1:
Coulomb potential / 9.2:
Exchange-correlation potential / 9.3:
Core potential / 9.4:
Other choices and sources of error / 9.5:
Functionality / 9.6:
Applications / 10:
Ab initio molecular dynamics for an alanine dipeptide model / 10.1:
Transition metal clusters: The ecstasy, and the agony / 10.2:
Vanadium trimer / 10.2.1:
Nickel clusters / 10.2.2:
The conversion of acetylene to benzene on Fe clusters / 10.3:
Conclusions / 11:
Semiclassical Approaches to Mesoscopic Systems / M. BrackCourse 5:
Extended Thomas-Fermi model for average properties
Thomas-Fermi approximation
Wigner-Kirkwood expansion
Gradient expansion of density functionals
Density variational method / 2.4:
Applications to metal clusters / 2.5:
Restricted spherical density variation / 2.5.1:
Unrestricted spherical density variation / 2.5.2:
Liquid drop model for charged spherical metal clusters / 2.5.3:
Periodic orbit theory for quantum shell effects
Semiclassical expansion of the Green function
Trace formulae for level density and total energy
Calculation of periodic orbits and their stability
Uniform approximations / 3.4:
Supershell structure of spherical alkali clusters / 3.5:
Ground-state deformations / 3.5.2:
Applications to two-dimensional electronic systems / 3.6:
Conductance oscillations in a circular quantum dot / 3.6.1:
Integer quantum Hall effect in the two-dimensional electron gas / 3.6.2:
Conductance oscillations in a channel with antidots / 3.6.3:
Local-current approximation for linear response
Quantum-mechanical equations of motion
Variational equation for the local current density
Secular equation using a finite basis
Optic response in the jellium model / 4.4:
Optic response with ionic structure / 4.4.2:
Pairing Correlations in Finite Fermionic Systems / H. FlocardCourse 6:
Basic mechanism: Cooper pair and condensation
Condensed matter perspective: Electron pairs
Nuclear physics perspective: Two nucleons in a shell
Condensation of Cooper's pairs
Mean-field approach at finite temperature
Family of basic operators
Duplicated representation / 3.1.1:
Basic operators / 3.1.2:
BCS coefficients; quasi-particles / 3.1.3:
Wick theorem
BCS finite temperature equations
Density operator, entropy, average particle number / 3.3.1:
BCS equations / 3.3.2:
Discussion; problems for finite systems / 3.3.3:
Discussion; size of a Cooper pair / 3.3.4:
Discussion; low temperature BCS properties
First attempt at particle number restoration
Particle number projection
Projected density operator
Expectation values
Projected BCS at T = 0, expectation values
Projected BCS at T = 0, equations / 4.5:
Projected BCS at T = 0, generalized gaps and single particle shifts / 4.6:
Stationary variational principle for thermodynamics
General method for constructing stationary principles
Stationary action
Characteristic function
Transposition of the general procedure
General properties
Variational principle applied to extended BCS
Variational spaces and group properties
Extended BCS functional
Extended BCS equations
Properties of the extended BCS equations
Recovering the BCS solution
Beyond the BCS solution
Particle number projection at finite temperature
Particle number projected action
Number projected stationary equations: sketch of the method
Number parity projected BCS at finite temperature
Projection and action / 8.1:
Variational equations / 8.2:
Average values and thermodynamic potentials / 8.3:
Small temperatures / 8.4:
Even number systems / 8.4.1:
Odd number systems / 8.4.2:
Numerical illustration / 8.5:
Odd-even effects
Number parity projected free energy differences
Nuclear odd-even energy differences
Extensions to very small systems
Zero temperature
Finite temperatures
Conclusions and perspectives
Models of Metal Clusters and Quantum Dots / M. ManninenCourse 7:
Jellium model and the density functional theory
Spherical jellium clusters
Effect of the lattice
Tight-binding model
Shape deformation
Tetrahedral and triangular shapes
Odd-even staggering in metal clusters
Ab initio electronic structure: Shape and photoabsorption
Quantum dots: Hund's rule and spin-density waves
Deformation in quantum dots
Localization of electrons in a strong magnetic field / 12:
Theory of Cluster Magnetism / G.M. Pastor13:
Background on atomic and solid-state properties
Localized electron magnetism
Magnetic configurations of atoms: Hund's rules / 2.1.1:
Magnetic susceptibility of open-shell ions in insulators / 2.1.2:
Interaction between local moments: Heisenberg model / 2.1.3:
Stoner model of itinerant magnetism
Localized and itinerant aspects of magnetism in solids
Experiments on magnetic clusters
Ground-state magnetic properties of transition-metal clusters
Model Hamiltonians
Mean-field approximation
Second-moment approximation
Spin magnetic moments and magnetic order
Free clusters: Surface effects
Embedded clusters: Interface effects
Magnetic anisotropy and orbital magnetism
Relativistic corrections / 4.5.1:
Magnetic anisotropy of small clusters / 4.5.2:
Enhancement of orbital magnetism / 4.5.3:
Electron-correlation effects on cluster magnetism
The Hubbard model
Geometry optimization in graph space
Ground-state structure and total spin
Comparison with non-collinear Hartree-Fock / 5.4:
Finite-temperature magnetic properties of clusters
Spin-fluctuation theory of cluster magnetism
Environment dependence of spin fluctuation energies
Role of electron correlations and structural fluctuations
Conclusion
Electron Scattering on Metal Clusters and Fullerenes / A.V. Solov'yovCourse 9:
Jellium model: Cluster electron wave functions
Diffraction of fast electrons on clusters: Theory and experiment
Elements of many-body theory
Inelastic scattering of fast electrons on metal clusters
Plasmon resonance approximation: Diffraction phenomena, comparison with experiment and RPAE
Surface and volume plasmon excitations in the formation of the electron energy loss spectrum
Polarization effects in low-energy electron cluster collision and the photon emission process
How electron excitations in a cluster relax
Energy Landscapes / D.J. WalesCourse 10:
Levinthal's paradox / 1.1:
"Strong" and "fragile" liquids / 1.2:
The Born-Oppenheimer approximation
Normal modes
Orthogonal transformations
The normal mode transformation
Describing the potential energy landscape
Stationary points and pathways
Zero Hessian eigenvalues
Classification of stationary points
Pathways
Properties of steepest-descent pathways
Uniqueness
Steepest-descent paths from a transition state
Principal directions / 4.4.3:
Birth and death of symmetry elements / 4.4.4:
Classification of rearrangements
The Mclver-Stanton rules
Coordinate transformations / 4.7:
"Mass-weighted" steepest-descent paths / 4.7.1:
Sylvester's law of inertia / 4.7.2:
Branch points / 4.8:
Tunnelling
Tunnelling in (HF)(2)
Tunnelling in (H(2)O)(3)
Global thermodynamics
The superposition approximation
Sample incompleteness
Thermodynamics and cluster simulation
Example: Isomerisation dynamics of LJ7
Finite size phase transitions
Stability and van der Waals loops
Global optimisation
Basin-hopping global optimisation
Confinement Technique for Simulating Finite Many-Body Systems / S.F. ChekmarevCourse 11:
Key points and advantages of the confinement simulations: General remarks
Methods for generating phase trajectories
Conventional molecular dynamics
Stochastic molecular dynamics
Identification of atomic structures
Quenching procedure / .1:
Characterization of a minimum
Confinement procedures
Reversal of the trajectory at the boundary of the basin. Microcanonical ensemble
Initiating the trajectory at the point of the last quenching within the basin. Microcanonical and canonical ensembles
Confinement to a selected catchment area. Some applications
Fractional caloric curves and densities of states of the isomers
Rates of the transitions between catchment basins. Estimation of the rate of a complex transition by successive confinement
Creating a subsystem of a complex system. Self-diffusion in the subsystem of permutational isomers
Complex study of a system by successive confinement
Surveying a potential energy surface. Strategies
Strategies to survey a surface / 7.1.1:
A taboo search strategy. Fermi-like distribution over the minima / 7.1.2:
Kinetics
Equilibrium properties
Study of the alanine tetrapeptide
Molecular Clusters: Potential Energy and Free Energy Surfaces. Quantum Chemical ab initio and Computer Simulation Studies / P. HobzaCourse 12:
The hierarchy of interactions between elementary particles, atoms and molecules
The origin and phenomenological description of vdW interactions
Calculation of interaction energy
Vibrational frequencies
Potential energy surface
Free energy surface
Benzene .Ar clusters
Aromatic system dimers and oligomers
Nucleic acid-base pairs
Seminars by participants
Lecturers
Preface
Contents
2.

図書

図書
edited by M. Lesieur, A. Yaglom and F. David
出版情報: Les Ulis : EDP sciences , Berlin ; Tokyo : Springer, c2001  xxxvii, 554 p. ; 23 cm
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3.

図書

図書
edited by R. Kaiser, C. Westbrook and F. David
出版情報: Les Ulis : EDP sciences , Berlin : Springer, c2001  xxxvi, 714 p. ; 23 cm
所蔵情報: loading…
目次情報: 続きを見る
Bose--Einstein Condensates in Atomic Gases: Simple Theoretical Results
Spinor Condensates and Light Scattering from Bose--Einstein Condensates
Field Theory for Trapped Atomic Gases
Atom Interferometry
Mesoscopic Light Scattering in Atomic Physics
Quantum Chaos in Atomic Physics
Photonic Band Gap Materials
Environment-Induced Decoherence and the Transition from Quantum to Classical
Cavity QED Experiments, Entanglement and Quantum Measurement
Basic Concepts in Quantum Computation
Coherent Backscattering of Light from a Cold Atomic Cloud
Bose--Einstein Condensates in Atomic Gases: Simple Theoretical Results
Spinor Condensates and Light Scattering from Bose--Einstein Condensates
Field Theory for Trapped Atomic Gases
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