From Quantum to Classical Molecular Dynamics

Download From Quantum to Classical Molecular Dynamics PDF Online Free

Author :
Publisher : European Mathematical Society
ISBN 13 : 9783037190678
Total Pages : 164 pages
Book Rating : 4.71/5 ( download)

DOWNLOAD NOW!


Book Synopsis From Quantum to Classical Molecular Dynamics by : Christian Lubich

Download or read book From Quantum to Classical Molecular Dynamics written by Christian Lubich and published by European Mathematical Society. This book was released on 2008 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.

Molecular Dynamics

Download Molecular Dynamics PDF Online Free

Author :
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.42/5 ( download)

DOWNLOAD NOW!


Book Synopsis Molecular Dynamics by : Perla Balbuena

Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Molecular Quantum Dynamics

Download Molecular Quantum Dynamics PDF Online Free

Author :
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.01/5 ( download)

DOWNLOAD NOW!


Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Quantum Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics

Download Quantum Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics PDF Online Free

Author :
Publisher :
ISBN 13 :
Total Pages : 32 pages
Book Rating : 4.03/5 ( download)

DOWNLOAD NOW!


Book Synopsis Quantum Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics by : Folkmar A. Bornemann

Download or read book Quantum Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics written by Folkmar A. Bornemann and published by . This book was released on 1995 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: "This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a partial classical limit of the full Schrödinger equation. This limit is achieved in two steps: separation of the full wavefunction and short wave asymptotics for its 'classical' part. Both steps can be rigorously justified under certain smallness assumptions. Moreover, the results imply that neither the time-dependent self-consistent field method nor mixed quantum-semi-classical models lead to better approximations than QCMD since they depend on the separation step, too. On the other hand, the theory leads to a characterization of the critical situations in which the models are in danger of largely deviating from the solution of the full Schrödinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of an Argon atom with a harmonic quantum oscillator."

Classical and Quantum Molecular Dynamics in NMR Spectra

Download Classical and Quantum Molecular Dynamics in NMR Spectra PDF Online Free

Author :
Publisher : Springer
ISBN 13 : 3319907816
Total Pages : 402 pages
Book Rating : 4.19/5 ( download)

DOWNLOAD NOW!


Book Synopsis Classical and Quantum Molecular Dynamics in NMR Spectra by : Sławomir Szymański

Download or read book Classical and Quantum Molecular Dynamics in NMR Spectra written by Sławomir Szymański and published by Springer. This book was released on 2018-05-24 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.

Theory And Application Of Quantum Molecular Dynamics

Download Theory And Application Of Quantum Molecular Dynamics PDF Online Free

Author :
Publisher : World Scientific
ISBN 13 : 9814496413
Total Pages : 389 pages
Book Rating : 4.14/5 ( download)

DOWNLOAD NOW!


Book Synopsis Theory And Application Of Quantum Molecular Dynamics by : John Zeng Hui Zhang

Download or read book Theory And Application Of Quantum Molecular Dynamics written by John Zeng Hui Zhang and published by World Scientific. This book was released on 1998-12-08 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the application of the modern reactive or rearrangement scattering theory, and is written in a fashion in which the development of the reactive scattering theory is closely coupled with its computational aspects for practical applications for realistic molecular reactions. The volume includes such topics as methods for calculating rovibrational states of molecules, fundamental quantum theory for scattering (nonreactive and reactive), modern time-independent computational methods for reactive scattering, general time-dependent wave packet methods for reactive scattering, dynamics theory of chemical reactions, dynamics of molecular fragmentation, semiclassical description of quantum mechanics, and also some useful appendices.The book is intended for the reader to not only understand the molecular reaction dynamics from the fundamental scattering theory, but also utilize the provided computational methodologies in their practical applications. It should benefit graduate students and researchers in the field of chemical physics.

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics

Download Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics PDF Online Free

Author :
Publisher : World Scientific
ISBN 13 : 9814496057
Total Pages : 881 pages
Book Rating : 4.56/5 ( download)

DOWNLOAD NOW!


Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne

Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.

Time-Dependent Quantum Molecular Dynamics

Download Time-Dependent Quantum Molecular Dynamics PDF Online Free

Author :
Publisher : Springer Science & Business Media
ISBN 13 : 1489923268
Total Pages : 422 pages
Book Rating : 4.64/5 ( download)

DOWNLOAD NOW!


Book Synopsis Time-Dependent Quantum Molecular Dynamics by : J. Broeckhove

Download or read book Time-Dependent Quantum Molecular Dynamics written by J. Broeckhove and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 .

On the Singular Limit of the Quantum Classical Molecular Dynamics Model

Download On the Singular Limit of the Quantum Classical Molecular Dynamics Model PDF Online Free

Author :
Publisher :
ISBN 13 :
Total Pages : 19 pages
Book Rating : 4.89/5 ( download)

DOWNLOAD NOW!


Book Synopsis On the Singular Limit of the Quantum Classical Molecular Dynamics Model by : Folkmar A. Bornemann

Download or read book On the Singular Limit of the Quantum Classical Molecular Dynamics Model written by Folkmar A. Bornemann and published by . This book was released on 1997 with total page 19 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: "In molecular dynamics applications there is a growing interest in so-called mixed quantum-classical models. These models describe most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of quantum mechanics. A particularly extensively used model, the QCMD model, consists of a singularly perturbed Schrödinger equation nonlinearly coupled to a classical Newtonian equation of motion. This paper studies the singular limit of the QCMD model for finite dimensional Hilbert spaces. The main result states that this limit is given by the time-dependent Born-Oppenheimer model of quantum theory -- provided the Hamiltonian under consideration has a smooth spectral decomposition. This result is strongly related to the quantum adiabatic theorem. The proof uses the method of weak convergence by directly discussing the density matrix instead of the wave functions. This technique avoids the discussion of highly oscillatory phases. On the other hand, the limit of the QCMD model is of a different nature if the spectral decomposition of the Hamiltonian happens not to be smooth. We will present a generic example for which the limit set is not a unique trajectory of a limit dynamical system but rather a funnel consisting of infinitely many trajectories."

Second Order Transitions in Quantum-classical Molecular Dynamics

Download Second Order Transitions in Quantum-classical Molecular Dynamics PDF Online Free

Author :
Publisher :
ISBN 13 :
Total Pages : 17 pages
Book Rating : 4.63/5 ( download)

DOWNLOAD NOW!


Book Synopsis Second Order Transitions in Quantum-classical Molecular Dynamics by : Peter Nettesheim

Download or read book Second Order Transitions in Quantum-classical Molecular Dynamics written by Peter Nettesheim and published by . This book was released on 2000 with total page 17 pages. Available in PDF, EPUB and Kindle. Book excerpt: