Quantum Dynamics Of Complex Molecular Systems

Author : David A. Micha,Irene Burghardt
Publisher : Springer Science & Business Media
Page : 424 pages
File Size : 46,5 Mb
Release : 2006-11-22
Category : Science
ISBN : 9783540344605

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Quantum Dynamics of Complex Molecular Systems by David A. Micha,Irene Burghardt Pdf

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

Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 288 pages
File Size : 44,7 Mb
Release : 2009-09-30
Category : Science
ISBN : 9789048129850

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Advances in the Theory of Atomic and Molecular Systems by Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson Pdf

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.

Author : Werner Gans,Alexander Blumen,Anton Amann
Publisher : Springer Science & Business Media
Page : 588 pages
File Size : 51,9 Mb
Release : 2013-03-08
Category : Science
ISBN : 9781468459401

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Large-Scale Molecular Systems by Werner Gans,Alexander Blumen,Anton Amann Pdf

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.

Author : Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld
Publisher : Springer
Page : 523 pages
File Size : 43,6 Mb
Release : 2015-10-13
Category : Science
ISBN : 9783319216263

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Quantum Modeling of Complex Molecular Systems by Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Pdf

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.

Author : Vladimir M. Akulin
Publisher : Springer Science & Business Media
Page : 477 pages
File Size : 44,6 Mb
Release : 2005-12-21
Category : Science
ISBN : 9783540292715

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Coherent Dynamics of Complex Quantum Systems by Vladimir M. Akulin Pdf

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.

Author : Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson
Publisher : Springer
Page : 448 pages
File Size : 49,5 Mb
Release : 2012-03-14
Category : Science
ISBN : 9400730500

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Advances in the Theory of Atomic and Molecular Systems by Piotr Piecuch,Jean Maruani,Gerardo Delgado-Barrio,Stephen Wilson Pdf

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: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. 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.

Author : Johannes Grotendorst
Publisher : Forschungszentrum Jülich
Page : 557 pages
File Size : 41,6 Mb
Release : 2012
Category : Electronic
ISBN : 9783893367689

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Hierarchical Methods for Dynamics in Complex Molecular Systems by Johannes Grotendorst Pdf

Author : Volkhard May,Oliver Kühn
Publisher : John Wiley & Sons
Page : 549 pages
File Size : 45,6 Mb
Release : 2023-08-28
Category : Science
ISBN : 9783527339785

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Charge and Energy Transfer Dynamics in Molecular Systems by Volkhard May,Oliver Kühn Pdf

Charge and Energy Transfer Dynamics in Molecular Systems Comprehensive resource offering knowledge on charge and energy transfer dynamics in molecular systems and nanostructures Charge and Energy Transfer Dynamics in Molecular Systems provides a unified description of different charge and energy transfer phenomena in molecular systems with emphasis on the theory, bridging the regimes of coherent and dissipative dynamics and thus presenting classic rate theories as well as modern treatments of ultrafast phenomena. Starting from microscopic models, the common features of the different transfer processes are highlighted, along with applications ranging from vibrational energy flow in large polyatomic molecules, the motion of protons in solution, up to the concerted dynamics of electronic and nuclear degrees of freedom in molecules and molecular aggregates. The newly revised and updated Fourth Edition contains a more detailed coverage of recent developments in density matrix theory, mixed quantum-classical methods for dynamics simulations, and a substantially expanded treatment of time-resolved spectroscopy. The book is written in an easy-to-follow style, including detailed mathematical derivations, thus making even complex concepts understandable and applicable. Charge and Energy Transfer Dynamics in Molecular Systems includes information on: Electronic and vibrational molecular states, covering molecular Schrödinger equation, Born—Oppenheimer separation and approximation, Hartree-Fock equations and other electronic structure methods Dynamics of isolated and open quantum systems, covering multidimensional wave packet dynamics, and different variants of density operator equations Interaction of molecular systems with radiation fields, covering linear and nonlinear optical response using the correlation function approach Intramolecular electronic transitions, covering optical transition and internal conversion processes Transfer processes of electrons, protons, and electronic excitation energy Providing in-depth coverage of the subject, Charge and Energy Transfer Dynamics in Molecular Systems is an essential resource for anyone working on timely problems of energy and charge transfer in physics, chemistry and biophysics as well as for all engaged in nanoscience and organic electronics.

Author : John Z. H. Zhang
Publisher : World Scientific
Page : 390 pages
File Size : 45,6 Mb
Release : 1999
Category : Science
ISBN : 9810233884

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Theory and Application of Quantum Molecular Dynamics by John Z. H. Zhang Pdf

This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.

Author : Roberto Marquardt,Martin Quack
Publisher : Elsevier
Page : 376 pages
File Size : 50,5 Mb
Release : 2020-09-18
Category : Science
ISBN : 9780128172353

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Molecular Spectroscopy and Quantum Dynamics by Roberto Marquardt,Martin Quack Pdf

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

Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 47,7 Mb
Release : 2021-02-01
Category : Science
ISBN : 9781119417750

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Quantum Chemistry and Dynamics of Excited States by Leticia González,Roland Lindh Pdf

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Author : Eric R. Bittner
Publisher : CRC Press
Page : 334 pages
File Size : 43,6 Mb
Release : 2009-07-21
Category : Science
ISBN : 9781439882146

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Quantum Dynamics by Eric R. Bittner Pdf

Even though time-dependent spectroscopic techniques continue to push the frontier of chemical physics, they receive scant mention in introductory courses and are poorly covered in standard texts. Quantum Dynamics: Applications in Biological and Materials Systems bridges the gap between what is traditionally taught in a one-semester quantum chemistr

Author : Anonim
Publisher : Academic Press
Page : 282 pages
File Size : 42,5 Mb
Release : 2017-05-25
Category : Science
ISBN : 9780128128893

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Advances in Quantum Chemistry: Ratner Volume by Anonim Pdf

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world’s leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. Presents reports on current work in molecular and atomic quantum mechanics Contains work reported by many of the best scientists in the field Dedicated to one of the great practitioners in the field, Mark A. Ratner

Author : J. Broeckhove,L. Lathouwers
Publisher : Springer Science & Business Media
Page : 422 pages
File Size : 44,5 Mb
Release : 2013-11-21
Category : Science
ISBN : 9781489923264

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Time-Dependent Quantum Molecular Dynamics by J. Broeckhove,L. Lathouwers Pdf

From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matter was covered including time resolved laser chemistry, intramolecular dynamics, photodissociation dynamics, reactive and inelastic collisions as well as new time dependent methodologies. This diversity in applications is reflected in the contributions included in this volume .

Author : Roberto Passante
Publisher : MDPI
Page : 162 pages
File Size : 54,6 Mb
Release : 2020-04-01
Category : Science
ISBN : 9783039285242

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New Trends in Quantum Electrodynamics by Roberto Passante Pdf

This book collects research and review articles covering some recent trends in nonrelativistic quantum electrodynamics, specifically the interaction of atoms or molecules within the quantum electromagnetic radiation field and the related physical effects. Specific topics covered are: two- and three-body dispersion interactions between atoms and molecules, both in the nonretarded van der Waals and the retarded Casimir–Polder regime; vacuum field fluctuations of the electromagnetic field and their effect in atomic systems; dispersion interactions between uniformly accelerating atoms and relation with the Fulling–Davies–Unruh effect; dynamics of atomic systems under strong electromagnetic fields; symmetries in quantum electrodynamics; and open quantum systems.