Delgado-Barrio, Gerardo

Frontiers in Quantum Systems in Chemistry and Physics

Delgado-Barrio, Gerardo - Frontiers in Quantum Systems in Chemistry and Physics, ebook


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Table of contents

I. Workshop

1. Introduction to the Workshop
Stephen Wilson

2. Quantum Systems in Chemistry and Physics XIIth Workshop Report
Stephen Wilson

II. Proceedings

3. Study of the Electronic Structure of the Unconventional Superconductor Sr2RuO4 by the Embedded Cluster Method
Ilya G. Kaplan, Jacques Soullard

4. 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, Takeshi Yanai

5. Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies
Maricris D. Lodriguito, Piotr Piecuch

6. Guidelines on the Contracted Schrödinger Equation Methodology
Carmela Valdemoro, Diego Ricardo Alcoba, Luis Maria Tel, Encarnación Pérez-Romero

7. Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level
Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain, Alicia Torre

8. Dirac-Coulomb Equation: Playing with Artifacts
Grzegorz Pestka, Miroslaw Bylicki, Jacek Karwowski

9. Are Einstein’s Laws of Relativity a Quantum Effect?
Erkki J. Brändas

10. Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions from Li to Kr
Rossen L. Pavlov, Jean Maruani, L. M. Mihailov, Ch. J. Velchev, M. Dimitrova-Ivanovich

11. Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings
Ioan Bâldea, Lorenz S. Cederbaum

12. Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach
Wei Li, Hao Dong, Shuhua Li

13. Generalised Spin Dynamics and Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP
Francis P. Temme

14. The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments
François Fillaux, Alain Cousson, Matthias J. Gutmann

15. A DFT Study of Adsorption of Gallium and Gallium Nitrides on Si(111)
Demeter Tzeli, Giannoula Theodorakopoulos, Ioannis D. Petsalakis

16. Viscosity of Liquid Water via Equilibrium Molecular Dynamics Simulations
Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter, Juan S. Medina, Begoña González, Jóse V. Alemán, Juan L. Gomez, Pablo Sangrá, Jóse J. Santana, María E. Torres

17. Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates
Ruth Martínez-Casado, José Luis Vega, Ángel S. Sanz, Salvador Miret-Artés

18. Interactions and Collision Dynamics in O2 + O2
José Campos-Martínez, Marta I. Hernández, Massimiliano Bartolomei, Estela Carmona-Novillo, Ramón Hernández-Lamoneda, Fabrice Dayou

19. The Non-Adiabatic Molecular Hamiltonian: A Derivation Using Quasiparticle Canonical Transformations
Ivan Hubac, Stephen Wilson

20. Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: I. Basics
Vitaly N. Glushkov, Nikitas I. Gidopoulos, Stephen Wilson

21. Alternative Technique for the Constrained Variational Problem Based on an Asymptotic Projection Method: II. Applications to Open-Shell Self-Consistent Field Theory
Vitaly N. Glushkov, Nikitas I. Gidopoulos, Stephen Wilson

22. SU(m(= 4)) × l20 ? A5 Group Branching Rules Revisited: Inverse Polyhedral Combinatorial Modelling via (?) to {< ?' >} ? ?SASST Maps
Francis P. Temme

23. Gauge-Invariant QED Perturbation Theory Approach to Calculating Nuclear Electric Quadrupole Moments, Hyperfine Structure Constants for Heavy Atoms and Ions
Alexander V. Glushkov, Olga Yu. Khetselius, Elena P. Gurnitskaya, Andrey V. Loboda, Tat’yana A. Florko, Denis E. Sukharev, Ludmila Lovett

24. New Laser-Electron Nuclear Effects in the Nuclear ? Transition Spectra in Atomic and Molecular Systems
Svetlana V. Malinovskaya, Alexander V. Glushkov, Olga Yu. Khetselius

25. QED Approach to Atoms in a Laser Field: Multi-Photon Resonances and Above Threshold Ionization
Alexander V. Glushkov, Olga Yu. Khetselius, Andrey V. Loboda, Andrey A. Svinarenko

26. A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods
Stephen Wilson, Ivan Hubac?


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Keywords: SCIENCE / Chemistry / General SCI013000

Publication year
Natural Sciences

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