Frontiers in Quantum Systems in Chemistry and Physics

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Opis: Frontiers in Quantum Systems in Chemistry and Physics - H Wilson

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 '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 Systems" will allow new areas of application to be exposed to a wider audience.Part I - Workshop Introduction to the Workshop (Stephen Wilson).- Quantum Systems in Chemistry and Physics XII Workshop Report (Stephen Wilson). Part II - ProceedingsStudy of the electronic structure of the unconventional superconductor Sr2RuO4 by the embedded cluster method (Ilya G. Kaplan and Jacques Soullard).- An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry (Garnet Kin-Lic 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 (Maricris D. Lodriguito and Piotr Piecuch).- Guidelines on the Contracted Schrodinger Equation Methodology (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 (Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain and Alicia Torre).- Dirac-Coulomb Equation: Playing with Artifacts (G. Pestka, M. Bylicki, and J. Karwowski).- Are Einstein's Laws of Relativity a Quantum Effect? (E.J. Brandas).- Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions, from Li to Kr (R.L. Pavlov, J. Maruani, L.M. Mihailov, Ch.J. Velchev, and M. Dimitrova-Ivanovich).- Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings (Ioan Baldea and Lorenz S. Cederbaum).- Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-based Fragmentation Approach (Wei Li, Hao Dong, and Shuhua Li).- Generalised Spin Dynamics & Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP (F.P. Temme).- The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments (Francois Fillaux, Alain Cousson, and Matthias J. Gutmann).- A DFT study of adsorption of gallium and gallium nitrides on Si(111) (Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis).- Viscosity of liquid water via equilibrium molecular dynamics simulations (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 (R. Martinez-Casado, J.L. Vega, A.S. Sanz, and S. Miret-Artes).- Interactions and collision dynamics in O2+O2 (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 (Ivan Hubac and Stephen Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: I. Basics (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: II. Applications to open-shell self-consistent field theory (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- SU(m(_<4))A - S20 | A5 Group Branching Rules Revisited (F.P. Temme).- Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions (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 g Transition Spectra in Atomic and Molecular Systems (S.V. Malinovskaya, A.V. Glushkov, and O.Yu. Khetselius).- QED approach to atoms in a laser field: Multi-photon resonances and above threshold ionization (A.V. Glushkov, O.Yu. Khetselius, A.V. Loboda, and A.A. Svinarenko).- A collaborative virtual environment for molecular electronic structure theory: A prototype for the study of many-body methods (Stephen Wilson and Ivan Hubac).


Szczegóły: Frontiers in Quantum Systems in Chemistry and Physics - H Wilson

Tytuł: Frontiers in Quantum Systems in Chemistry and Physics
Autor: H Wilson
Producent: Springer Verlag
ISBN: 9781402087066
Rok produkcji: 2008
Ilość stron: 598
Oprawa: Twarda
Waga: 1.13 kg


Recenzje: Frontiers in Quantum Systems in Chemistry and Physics - H Wilson

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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" 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 Systems" will allow new areas of application to be exposed to a wider audience.Part I - Workshop Introduction to the Workshop (Stephen Wilson).- Quantum Systems in Chemistry and Physics XII Workshop Report (Stephen Wilson). Part II - ProceedingsStudy of the electronic structure of the unconventional superconductor Sr2RuO4 by the embedded cluster method (Ilya G. Kaplan and Jacques Soullard).- An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry (Garnet Kin-Lic 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 (Maricris D. Lodriguito and Piotr Piecuch).- Guidelines on the Contracted Schrodinger Equation Methodology (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 (Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain and Alicia Torre).- Dirac-Coulomb Equation: Playing with Artifacts (G. Pestka, M. Bylicki, and J. Karwowski).- Are Einstein's Laws of Relativity a Quantum Effect? (E.J. Brandas).- Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions, from Li to Kr (R.L. Pavlov, J. Maruani, L.M. Mihailov, Ch.J. Velchev, and M. Dimitrova-Ivanovich).- Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings (Ioan Baldea and Lorenz S. Cederbaum).- Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-based Fragmentation Approach (Wei Li, Hao Dong, and Shuhua Li).- Generalised Spin Dynamics & Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP (F.P. Temme).- The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments (Francois Fillaux, Alain Cousson, and Matthias J. Gutmann).- A DFT study of adsorption of gallium and gallium nitrides on Si(111) (Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis).- Viscosity of liquid water via equilibrium molecular dynamics simulations (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 (R. Martinez-Casado, J.L. Vega, A.S. Sanz, and S. Miret-Artes).- Interactions and collision dynamics in O2+O2 (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 (Ivan Hubac and Stephen Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: I. Basics (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: II. Applications to open-shell self-consistent field theory (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- SU(m(_<4))A - S20 | A5 Group Branching Rules Revisited (F.P. Temme).- Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions (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 g Transition Spectra in Atomic and Molecular Systems (S.V. Malinovskaya, A.V. Glushkov, and O.Yu. Khetselius).- QED approach to atoms in a laser field: Multi-photon resonances and above threshold ionization (A.V. Glushkov, O.Yu. Khetselius, A.V. Loboda, and A.A. Svinarenko).- A collaborative virtual environment for molecular electronic structure theory: A prototype for the study of many-body methods (Stephen Wilson and Ivan Hubac).

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Szczegóły: Frontiers in Quantum Systems in Chemistry and Physics - H Wilson

Tytuł: Frontiers in Quantum Systems in Chemistry and Physics
Autor: H Wilson
Producent: Springer Verlag
ISBN: 9781402087066
Rok produkcji: 2008
Ilość stron: 598
Oprawa: Twarda
Waga: 1.13 kg


Recenzje: Frontiers in Quantum Systems in Chemistry and Physics - H Wilson

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