Frontiers in quantum systems in chemistry and physics:
Gespeichert in:
| Weitere Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin
Springer
2008
|
| Schriftenreihe: | Progress in Theoretical Chemistry and Physics
18 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 587 S. graph. Darst. |
| ISBN: | 9781402087066 9781402087073 |
Internformat
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Datensatz im Suchindex
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| adam_text | Contents
Parti Workshop
Introduction to the Workshop..................................... 3
Stephen Wilson
Quantum Systems in Chemistry and Physics Xllth Workshop Report ... 9
Stephen Wilson
Part II Proceedings
Study of the Electronic Structure of the Unconventional Superconductor
Sr2RuO4 by the Embedded Cluster Method......................... 33
Ilya G. Kaplan and Jacques Soullard
An Introduction to the Density Matrix Renormalization Group Ansatz
in Quantum Chemistry........................................... 49
Garnet Kin-Lie Chan, Jonathan J. Dorando, Debashree Ghosh. Johannes
Hachmann, Eric Neuscamman, Haitao Wang, and Takeshi Yanai
Method of Moments of Coupled Cluster Equations Employing Multi-
Reference Perturbation Theory Wavefunctions: General Formalism,
Diagrammatic Formulation, Implementation, and Benchmark Studies ... 67
Maricris D. Lodriguito and Piotr Piecuch
Guidelines on the Contracted Schrodinger Equation Methodology...... 175
C. Valdemoro, D.R. Alcoba, L.M. Tel, and E. Perez-Romero
Molecular Energy Decompositions in the Hilbert-Space of Atomic
Orbitals at Correlated Level ......................................203
Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, and Alicia Torre
Dirac-Coulomb Equation: Playing with Artifacts.....................215
Grzegorz Pestka, Miroslaw Bylicki, and Jacek Karwowski
x Contents
Are Einstein s Laws of Relativity a Quantum Effect?..................239
Erkki J. Brandas
Electron Correlation and Nuclear Motion Corrections to the
Ground-State Energy of Helium Isoelectronic Ions from Li to Kr.......257
Rossen L. Pavlov, Jean Maruani, L.M. Mihailov, Ch.J. Velchev,
and M. Dimitrova-Ivanovich
Unusual Features in Optical Absorption and Photo-Ionisation
of Quantum Dot Nano-Rings......................................273
loan Baldea and Lorenz S. Cederbaum
Relative Energies of Proteins and Water Clusters Predicted
with the Generalized Energy-Based Fragmentation Approach..........289
Wei Li, Hao Dong, and Shuhua Li
Generalised Spin Dynamics and Induced Bounds of Automorphic [A]n jf,
[AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality
Role for CFP...................................................301
Francis P. Temme
The Macroscopic Quantum Behavior of Protons......................319
Francois Fillaux, Alain Cousson, and Matthias J. Gutmann
A DFT Study of Adsorption of Gallium and Gallium Nitrides
on Si(lll)......................................................341
Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis
Viscosity of Liquid Water via Equilibrium Molecular
Dynamics Simulations ...........................................351
Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter,
Juan S. Medina, Begona Gonzalez, Jose V. Aleman, Juan L. Gomez,
Pablo Sangra, Jose J. Santana, and Maria E. Torres
Stochastic Description of Activated Surface Diffusion
with Interacting Adsorbates ......................................363
Ruth Martinez-Casado, Jose Luis Vega, Angel S. Sanz, and Salvador
Miret-Artes
Interactions and Collision Dynamics in O2 + O2......................387
Jose Campos-Martinez, Marta I. Hernandez, Massimiliano Bartolomei,
Estela Carmona-Novillo, Ramon Hernandez-Lamoneda, and Fabrice Dayou
The Non-Adiabatic Molecular Hamiltonian: A Derivation Using
Quasiparticle Canonical Transformations...........................403
Ivan Hubac and Stephen Wilson
Contents xi
Alternative Technique for the Constrained Variational Problem Based
on an Asymptotic Projection Method: I. Basics.......................429
Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson
Alternative Technique for the Constrained Variational Problem Based
on an Asymptotic Projection Method: II. Applications to Open-Shell
Self-Consistent Field Theory......................................451
Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson
SU(m( 4)) x .i^o 1 ^5 Group Branching Rules Revisited:
Inverse Polyhedral Combinatorial Modelling via
(A) to { A } XSA SST Maps..................................491
Francis P. Temme
Gauge-Invariant QED Perturbation Theory Approach to Calculating
Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants
for Heavy Atoms and Ions........................................507
A.V. Glushkov, O.Yu. Khetselius, E.P. Gurnitskaya, A.V. Loboda,
T.A. Florko, D.E. Sukharev, and L. Lovett
New Laser-Electron Nuclear Effects in the Nuclear y Transition Spectra
in Atomic and Molecular Systems..................................525
Svetlana V. Malinovskaya, Alexander V. Glushkov, and Olga Yu. Khetselius
QED Approach to Atoms in a Laser Field: Multi-Photon Resonances
and Above Threshold Ionization...................................543
Alexander V. Glushkov, Olga Yu. Khetselius, Andrey V. Loboda, and Andrey
A. Svinarenko
A Collaborative Virtual Environment for Molecular Electronic
Structure Theory: A Prototype for the Study of Many-Body Methods.... 561
Stephen Wilson and Ivan Hubac
Index.............................................................575
|
| adam_txt |
Contents
Parti Workshop
Introduction to the Workshop. 3
Stephen Wilson
Quantum Systems in Chemistry and Physics Xllth Workshop Report . 9
Stephen Wilson
Part II Proceedings
Study of the Electronic Structure of the Unconventional Superconductor
Sr2RuO4 by the Embedded Cluster Method. 33
Ilya G. Kaplan and Jacques Soullard
An Introduction to the Density Matrix Renormalization Group Ansatz
in Quantum Chemistry. 49
Garnet Kin-Lie Chan, Jonathan J. Dorando, Debashree Ghosh. Johannes
Hachmann, Eric Neuscamman, Haitao Wang, and Takeshi Yanai
Method of Moments of Coupled Cluster Equations Employing Multi-
Reference Perturbation Theory Wavefunctions: General Formalism,
Diagrammatic Formulation, Implementation, and Benchmark Studies . 67
Maricris D. Lodriguito and Piotr Piecuch
Guidelines on the Contracted Schrodinger Equation Methodology. 175
C. Valdemoro, D.R. Alcoba, L.M. Tel, and E. Perez-Romero
Molecular Energy Decompositions in the Hilbert-Space of Atomic
Orbitals at Correlated Level .203
Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, and Alicia Torre
Dirac-Coulomb Equation: Playing with Artifacts.215
Grzegorz Pestka, Miroslaw Bylicki, and Jacek Karwowski
x Contents
Are Einstein's Laws of Relativity a Quantum Effect?.239
Erkki J. Brandas
Electron Correlation and Nuclear Motion Corrections to the
Ground-State Energy of Helium Isoelectronic Ions from Li to Kr.257
Rossen L. Pavlov, Jean Maruani, L.M. Mihailov, Ch.J. Velchev,
and M. Dimitrova-Ivanovich
Unusual Features in Optical Absorption and Photo-Ionisation
of Quantum Dot Nano-Rings.273
loan Baldea and Lorenz S. Cederbaum
Relative Energies of Proteins and Water Clusters Predicted
with the Generalized Energy-Based Fragmentation Approach.289
Wei Li, Hao Dong, and Shuhua Li
Generalised Spin Dynamics and Induced Bounds of Automorphic [A]n jf,
[AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality
Role for CFP.301
Francis P. Temme
The Macroscopic Quantum Behavior of Protons.319
Francois Fillaux, Alain Cousson, and Matthias J. Gutmann
A DFT Study of Adsorption of Gallium and Gallium Nitrides
on Si(lll).341
Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis
Viscosity of Liquid Water via Equilibrium Molecular
Dynamics Simulations .351
Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter,
Juan S. Medina, Begona Gonzalez, Jose V. Aleman, Juan L. Gomez,
Pablo Sangra, Jose J. Santana, and Maria E. Torres
Stochastic Description of Activated Surface Diffusion
with Interacting Adsorbates .363
Ruth Martinez-Casado, Jose Luis Vega, Angel S. Sanz, and Salvador
Miret-Artes
Interactions and Collision Dynamics in O2 + O2.387
Jose Campos-Martinez, Marta I. Hernandez, Massimiliano Bartolomei,
Estela Carmona-Novillo, Ramon Hernandez-Lamoneda, and Fabrice Dayou
The Non-Adiabatic Molecular Hamiltonian: A Derivation Using
Quasiparticle Canonical Transformations.403
Ivan Hubac and Stephen Wilson
Contents xi
Alternative Technique for the Constrained Variational Problem Based
on an Asymptotic Projection Method: I. Basics.429
Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson
Alternative Technique for the Constrained Variational Problem Based
on an Asymptotic Projection Method: II. Applications to Open-Shell
Self-Consistent Field Theory.451
Vitaly N. Glushkov, Nikitas I. Gidopoulos, and Stephen Wilson
SU(m( 4)) x .i^o 1 ^5 Group Branching Rules Revisited:
Inverse Polyhedral Combinatorial Modelling via
(A) to { A' } XSA SST Maps.491
Francis P. Temme
Gauge-Invariant QED Perturbation Theory Approach to Calculating
Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants
for Heavy Atoms and Ions.507
A.V. Glushkov, O.Yu. Khetselius, E.P. Gurnitskaya, A.V. Loboda,
T.A. Florko, D.E. Sukharev, and L. Lovett
New Laser-Electron Nuclear Effects in the Nuclear y Transition Spectra
in Atomic and Molecular Systems.525
Svetlana V. Malinovskaya, Alexander V. Glushkov, and Olga Yu. Khetselius
QED Approach to Atoms in a Laser Field: Multi-Photon Resonances
and Above Threshold Ionization.543
Alexander V. Glushkov, Olga Yu. Khetselius, Andrey V. Loboda, and Andrey
A. Svinarenko
A Collaborative Virtual Environment for Molecular Electronic
Structure Theory: A Prototype for the Study of Many-Body Methods. 561
Stephen Wilson and Ivan Hubac
Index.575 |
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| spelling | Frontiers in quantum systems in chemistry and physics Hrsg. Stephen Wilson ... Berlin Springer 2008 X, 587 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Progress in Theoretical Chemistry and Physics 18 Quantenphysik (DE-588)4266670-3 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 2007 Egham gnd-content Quantenchemie (DE-588)4047979-1 s Quantenphysik (DE-588)4266670-3 s DE-604 Wilson, Stephen edt Progress in Theoretical Chemistry and Physics 18 (DE-604)BV013562176 18 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016727859&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
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| title | Frontiers in quantum systems in chemistry and physics |
| title_auth | Frontiers in quantum systems in chemistry and physics |
| title_exact_search | Frontiers in quantum systems in chemistry and physics |
| title_exact_search_txtP | Frontiers in quantum systems in chemistry and physics |
| title_full | Frontiers in quantum systems in chemistry and physics Hrsg. Stephen Wilson ... |
| title_fullStr | Frontiers in quantum systems in chemistry and physics Hrsg. Stephen Wilson ... |
| title_full_unstemmed | Frontiers in quantum systems in chemistry and physics Hrsg. Stephen Wilson ... |
| title_short | Frontiers in quantum systems in chemistry and physics |
| title_sort | frontiers in quantum systems in chemistry and physics |
| topic | Quantenphysik (DE-588)4266670-3 gnd Quantenchemie (DE-588)4047979-1 gnd |
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