Quantum Dynamics of Complex Molecular Systems
Quantum Dynamics of Complex Molecular Systems

Author: David A. Micha

Publisher: Springer Science & Business Media

Published: 2006-11-22

Total Pages: 424

ISBN-13: 3540344608

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Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods

Coherent Dynamics of Complex Quantum Systems
Coherent Dynamics of Complex Quantum Systems

Author: Vladimir M. Akulin

Publisher: Springer Science & Business Media

Published: 2005-09-13

Total Pages: 477

ISBN-13: 3540210520

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Coherent Dynamics of Complex Quantum Systems is aimed at senior-level undergraduate students in the areas of atomic, molecular, and laser physics, physical chemistry, quantum optics and quantum informatics. It should help them put particular problems in these fields into a broader scientific context and thereby take advantage of the well-elaborated technique of the adjacent fields.

Quantum Modeling of Complex Molecular Systems
Quantum Modeling of Complex Molecular Systems

Author: Jean-Louis Rivail

Publisher: Springer

Published: 2015-10-13

Total Pages: 524

ISBN-13: 3319216260

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This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Including Quantum Effects in the Dynamics of Complex (i.e., Large)Molecular Systems
Including Quantum Effects in the Dynamics of Complex (i.e., Large)Molecular Systems

Author:

Publisher:

Published: 2006

Total Pages:

ISBN-13:

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The development in the 1950's and 60's of crossed molecular beam methods for studying chemical reactions at the single-collision molecular level stimulated the need and desire for theoretical methods to describe these and other dynamical processes in molecular systems. Chemical dynamics theory has made great strides in the ensuing decades, so that methods are now available for treating the quantum dynamics of small molecular systems essentially completely. For the large molecular systems that are of so much interest nowadays (e.g. chemical reactions in solution, in clusters, in nano-structures, in biological systems, etc.), however, the only generally available theoretical approach is classical molecular dynamics (MD) simulations. Much effort is currently being devoted to the development of approaches for describing the quantum dynamics of these complex systems. This paper reviews some of these approaches, especially the use of semiclassical approximations for adding quantum effects to classical MD simulations, also showing some new versions that should make these semiclassical approaches even more practical and accurate.

Advances in the Theory of Atomic and Molecular Systems
Advances in the Theory of Atomic and Molecular Systems

Author: Piotr Piecuch

Publisher: Springer Science & Business Media

Published: 2009-09-30

Total Pages: 288

ISBN-13: 9048129850

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Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.

Molecular Spectroscopy and Quantum Dynamics
Molecular Spectroscopy and Quantum Dynamics

Author: Roberto Marquardt

Publisher: Elsevier

Published: 2020-09-18

Total Pages: 376

ISBN-13: 0128172355

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Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

Large-Scale Molecular Systems
Large-Scale Molecular Systems

Author: Werner Gans

Publisher: Springer Science & Business Media

Published: 2013-03-08

Total Pages: 588

ISBN-13: 1468459406

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This NATO Advanced Study Institute centered on large-scale molecular systems: Quantum mechanics, although providing a general framework for the description of matter, is not easily applicable to many concrete systems of interest; classical statistical methods, on the other hand, allow only a partial picture of the behaviour of large systems. The aim of the ASI was to present both aspects of the subject matter and to foster interaction between the scientists working in these important areas of theoretical physics and theoretical chemistry. The quantum-mechanical part was mostly based on the operator-algebraic formulation of quantum mechanics and comprised quantum statistics of infinite systems with special em phasis on macroscopic observables, equilibrium conditions, irreversibility on the one hand, symmetry breaking for molecules in the radiation field and macroscopic quantum phenomena in the theory of superconductivity (BCS-theory) on the other hand. In addition, phase-space methods for many-body systems were also presented. Statistical physics was the main topic in the other lectures of the School; much emphasis was put on the statistical features of macros copic ("large") systems, the lectures dealt with mass and energy transport im polymers, in gels and in microemulsions, with aggregation and growth phenomena, with relaxation in complex, correlated systems, with conduction and optical properties of polymers, and with the means of describing disordered systems, above all fractals and related hierarchical models.

Quantum Dynamics with Trajectories
Quantum Dynamics with Trajectories

Author: Robert E. Wyatt

Publisher: Springer Science & Business Media

Published: 2006-05-28

Total Pages: 425

ISBN-13: 0387281452

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This is a rapidly developing field to which the author is a leading contributor New methods in quantum dynamics and computational techniques, with applications to interesting physical problems, are brought together in this book Useful to both students and researchers