Fitting And Using Model Hamiltonian In Non Adiabatic Molecular Dynamics Simulations
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| Author | : Duncan W. Bruce |
| Publisher | : John Wiley & Sons |
| Total Pages | : 455 |
| Release | : 2011-04-04 |
| Genre | : Technology & Engineering |
| ISBN | : 1119972957 |
“... the book does an excellent job of putting together several different classes of materials. Many common points emerge, and the book may facilitate the development of hybrids in which the qualities of the “parents” are enhanced.” –Angew. Chem. Int. Ed. 2011 With applications in optoelectronics and photonics, quantum information processing, nanotechnology and data storage, molecular materials enrich our daily lives in countless ways. These materials have properties that depend on their exact structure, the degree of order in the way the molecules are aligned and their crystalline nature. Small, delicate changes in molecular structure can totally alter the properties of the material in bulk. There has been increasing emphasis on functional metal complexes that demonstrate a wide range of physical phenomena. Molecular Materials represents the diversity of the area, encapsulating magnetic, optical and electrical properties, with chapters on: Metal-Based Quadratic Nonlinear Optical Materials Physical Properties of Metallomesogens Molecular Magnetic Materials Molecular Inorganic Conductors and Superconductors Molecular Nanomagnets Structured to include a clear introduction, a discussion of the basic concepts and up-to-date coverage of key aspects, each chapter provides a detailed review which conveys the excitement of work in that field. Additional volumes in the Inorganic Materials Series: Low-Dimensional Solids | Molecular Materials | Porous Materials | Energy Materials
| Author | : Wolfgang Domcke |
| Publisher | : World Scientific |
| Total Pages | : 769 |
| Release | : 2011 |
| Genre | : Science |
| ISBN | : 9814313440 |
The concept of adiabatic electronic potential-energy surfaces, defined by the Born?Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
| Author | : Anders Nilsson |
| Publisher | : Elsevier |
| Total Pages | : 533 |
| Release | : 2011-08-11 |
| Genre | : Science |
| ISBN | : 0080551912 |
Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. - Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts - This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component - Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing - Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
| Author | : Leticia González |
| Publisher | : John Wiley & Sons |
| Total Pages | : 52 |
| Release | : 2021-02-01 |
| Genre | : Science |
| ISBN | : 1119417759 |
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 | : Fabien Gatti |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 281 |
| Release | : 2014-04-09 |
| Genre | : Science |
| ISBN | : 3642452906 |
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.
| Author | : Jorge Kohanoff |
| Publisher | : CRC Press |
| Total Pages | : 343 |
| Release | : 2024-02-16 |
| Genre | : Science |
| ISBN | : 1003846300 |
This practical book presents an overview of the various approaches developed to understand the dynamics of electronic systems in physics and chemistry. It also illustrates typical application examples, namely atoms, molecules, and clusters such as nano objects. For each system, the book reviews its key features and concepts and also provides a wider perspective on other physical systems such as atomic nuclei and quantum dots. There exist a large number of theories adapted to specific physical situations (both in space and time), but there is not yet a common theory for all possible dynamical scenarios. This book provides a general perspective on the topic, supplying the reader with a guidebook to navigate the wide spectrum of approaches. It provides an overview of available theories to address various problems in the irradiation of finite systems, discussing the possibilities and limitations of the available theories to help readers understand the applicability of a given theory or set of theories to address a given physical problem or chemical situation. It is an ideal guide for graduate students and researchers in physics and chemistry. Key Features: • Presents a critical survey of available theoretical tools to help readers choose the appropriate method or approach for any given physical situations • Accessible, with an emphasis on avoiding details of formal and technical difficulties • Provides a guided tour based on typical examples starting from the actual physical situation down to actual tools to be used to describe it Jorge José Kohanoff is a Professor of Computational Chemical Physics at Queen’s University Belfast, Ireland. Paul-Gerhard Reinhard is a Professor at the Institute for Theoretical Physics at the University of Erlangen-Nuremberg, Germany. Lorenzo Stella is Senior Lecturer in the Centre for Laser-Matter Interactions (CLMI) at the Queen’s University Belfast, United Kingdom. Eric Suraud is a Distinguished Professor at Paul Sabatier University, France.
| Author | : Bruce J Berne |
| Publisher | : World Scientific |
| Total Pages | : 881 |
| Release | : 1998-06-17 |
| Genre | : Science |
| ISBN | : 9814496057 |
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.
| Author | : Sidney Yip |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 2903 |
| Release | : 2007-11-17 |
| Genre | : Science |
| ISBN | : 1402032862 |
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
| Author | : Jean-Louis Rivail |
| Publisher | : Springer |
| Total Pages | : 524 |
| Release | : 2015-10-13 |
| Genre | : Science |
| ISBN | : 3319216260 |
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 | : Michael Griebel |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 472 |
| Release | : 2007-08-16 |
| Genre | : Science |
| ISBN | : 3540680950 |
This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
