Semiclassical Nonadiabatic Dynamics Using Classical Trajectories PDF Download
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Author | : Arnaldo Donoso |
Publisher | : |
Total Pages | : 302 |
Release | : 1999 |
Genre | : Adiabatic invariants |
ISBN | : |
Download Semiclassical Nonadiabatic Dynamics Using Classical Trajectories Book in PDF, ePub and Kindle
Author | : Chaoyuan Zhu |
Publisher | : Springer Nature |
Total Pages | : 280 |
Release | : |
Genre | : |
ISBN | : 981974296X |
Download Semiclassical Nonadiabatic Molecular Dynamics Book in PDF, ePub and Kindle
Author | : D.S.F. Crothers |
Publisher | : Springer Science & Business Media |
Total Pages | : 348 |
Release | : 2007-12-20 |
Genre | : Science |
ISBN | : 0387743138 |
Download Semiclassical Dynamics and Relaxation Book in PDF, ePub and Kindle
Condensed-matter physics plays an ever increasing role in photonics, electronic and atomic collisions research. Dispersion (Dynamics and Relaxation) includes scattering/collisions in the gaseous phase. It also includes thermal agitation, tunneling and relaxation in the liquid and solid phases. Classical mechanics, classical statistical mechanics, classical relativity and quantum mechanics are all implicated. 'Semiclassical' essentially means that there is a large or asymptotic real parameter. 'Semiclassical' can also mean 'classical with first-order quantal correction', based on an exponentiated Liouville series commencing with a simple pole in the -plane, being Planck's reduced constant and coming with all the attendant connection problems associated with the singularity at the turning or transition point and with the Stokes phenomenon. Equally,' semiclassical' can mean 'electrons described quantally and the heavy particles classically'. This latter gives rise to the so-called impact parameter method based on a pre-assigned classical trajectory. With evermore sophisticated experiments, it has become equally more important to test theory over a wider range of parameters. For instance, at low impact energies in heavy-particle collisions, the inverse velocity is a large parameter; in single-domain ferromagnetism, thermal agitation (including Brownian motion and continuous-time random walks) is faced with a barrier of height 'sigma', a possibly large parameter. Methods of solution include phase-integral analysis, integral transforms and change-of-dependent variable. We shall consider the Schrödinger time-independent and time-dependent equations, the Dirac equation, the Fokker Planck equation, the Langevin equation and the equations of Einstein's classical general relativity equations. There is an increasing tendency among physicists to decry applied mathematics and theoretical physics in favour of computational blackboxes. One may say applied mathematics concerns hard sums and products (and their inverses) but unless one can simplify and sum infinite series of products of infinite series, can one believe the results of a computer program? The era of the polymath has passed; this book proposal aims to show the relevance to, and impact of theory on, laboratory scientists.
Author | : Nakamura Hiroki |
Publisher | : World Scientific |
Total Pages | : 396 |
Release | : 2019-09-26 |
Genre | : Science |
ISBN | : 9811203431 |
Download Introduction To Nonadiabatic Dynamics Book in PDF, ePub and Kindle
Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Author | : |
Publisher | : |
Total Pages | : 11 |
Release | : 2008 |
Genre | : |
ISBN | : |
Download Electronically Nonadiabatic Dynamics Via Semiclassical Initial Value Methods Book in PDF, ePub and Kindle
In the late 1970's Meyer and Miller (MM) [J. Chem. Phys. 70, 3214 (1979)] presented a classical Hamiltonian corresponding to a finite set of electronic states of a molecular system (i.e., the various potential energy surfaces and their couplings), so that classical trajectory simulations could be carried out treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamical framework (i.e., by classical mechanics), thereby describing non-adiabatic dynamics in a more unified manner. Much later Stock and Thoss (ST) [Phys. Rev. Lett. 78, 578 (1997)] showed that the MM model is actually not a 'model', but rather a 'representation' of the nuclear-electronic system; i.e., were the MMST nuclear-electronic Hamiltonian taken as a Hamiltonian operator and used in the Schroedinger equation, the exact (quantum) nuclear-electronic dynamics would be obtained. In recent years various initial value representations (IVRs) of semiclassical (SC) theory have been used with the MMST Hamiltonian to describe electronically non-adiabatic processes. Of special interest is the fact that though the classical trajectories generated by the MMST Hamiltonian (and which are the 'input' for an SC-IVR treatment) are 'Ehrenfest trajectories', when they are used within the SC-IVR framework the nuclear motion emerges from regions of non-adiabaticity on one potential energy surface (PES) or another, and not on an average PES as in the traditional Ehrenfest model. Examples are presented to illustrate and (hopefully) illuminate this behavior.
Author | : Chaoyuan Zhu |
Publisher | : Springer |
Total Pages | : 0 |
Release | : 2024-09-11 |
Genre | : Science |
ISBN | : 9789819742950 |
Download Semiclassical Nonadiabatic Molecular Dynamics Book in PDF, ePub and Kindle
This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demonstrating interesting conical and intersystem-driven photochemical processes in complex systems targeting on large-scale ab initio direct nonadiabatic molecular dynamics. It also includes two chapters dealing with time-independent and time-dependent nonadiabatic molecular dynamics and clarifies the underline principle of Born–Oppenheimer approximation associated with coherence/decoherence quantum effects that have a wide range of applications in photochemistry and photophysics. This book is interesting and useful to a wide readership in the various fields of basic quantum chemistry and physics associated with large-scale excited-state simulation of nonadiabatic molecular dynamics and spectroscopy.
Author | : Hiroki Nakamura |
Publisher | : World Scientific |
Total Pages | : 515 |
Release | : 2012-01-13 |
Genre | : Science |
ISBN | : 9814462438 |
Download Nonadiabatic Transition: Concepts, Basic Theories And Applications (2nd Edition) Book in PDF, ePub and Kindle
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition.In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters — comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions — are also added.
Author | : Hiroki Nakamura |
Publisher | : World Scientific |
Total Pages | : 515 |
Release | : 2012 |
Genre | : Science |
ISBN | : 9814329789 |
Download Nonadiabatic Transition Book in PDF, ePub and Kindle
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
Author | : Xiong Sun |
Publisher | : |
Total Pages | : 354 |
Release | : 1998 |
Genre | : |
ISBN | : |
Download Semiclassical Approximations in Chemical Dynamics Book in PDF, ePub and Kindle
Author | : Chaoyuan Zhu |
Publisher | : CRC Press |
Total Pages | : 520 |
Release | : 2022-12-29 |
Genre | : Science |
ISBN | : 1000647072 |
Download Time-Dependent Density Functional Theory Book in PDF, ePub and Kindle
In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.