Download or read book Molecular Electronic Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Download or read book Electronic and nuclear quantum dynamics of molecules in intense laser fields written by Yuichi Fujimura and published by Frontiers Media SA. This book was released on 2023-04-28 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Attosecond Molecular Dynamics written by Marc J J Vrakking and published by Royal Society of Chemistry. This book was released on 2018-08-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump-probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called "post-Born-Oppenheimer dynamics", where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.

Download or read book Guidebook to Real Time Electron Dynamics written by Jorge Kohanoff and published by CRC Press. This book was released on 2024-02-16 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Molecular Spectroscopy 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Download or read book Advances in Time Dependent Methods for Nuclear Structure and Dynamics written by Paul Denis Stevenson and published by Frontiers Media SA. This book was released on 2021-03-08 with total page 171 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Chemical Modelling Volume 17 written by Dr Hilke Bahmann and published by Royal Society of Chemistry. This book was released on 2022-12-19 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Fundamentals of Time Dependent Density Functional Theory written by Miguel A.L. Marques and published by Springer Science & Business Media. This book was released on 2012-01-21 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Download or read book Computational Strong Field Quantum Dynamics written by Dieter Bauer and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-04-24 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate textbook introduces the com-putational techniques to study ultra-fast quantum dynamics of matter exposed to strong laser fields. Coverage includes methods to propagate wavefunctions according to the time dependent Schrödinger, Klein-Gordon or Dirac equation, the calculation of typical observables, time-dependent density functional theory, multi configurational time-dependent Hartree-Fock, time-dependent configuration interaction singles, the strong-field approximation, and the microscopic particle-in-cell approach. Contents How to propagate a wavefunction? Calculation of typical strong-field observables Time-dependent relativistic wave equations: Numerics of the Dirac and the Klein-Gordon equation Time-dependent density functional theory The multiconfiguration time-dependent Hartree-Fock method Time-dependent configuration interaction singles Strong-field approximation and quantum orbits Microscopic particle-in-cell approach

Download or read book Molecular Spectroscopy written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-04-23 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.

Download or read book Electron Dynamics in Molecular Interactions written by Frank Hagelberg and published by . This book was released on 2014 with total page 925 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume aims at a comprehensive introduction into the theory of nonadiabatic molecular processes an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. This very active and current field of research deals with molecular interactions involving transitions between electronic states, which occur typically in cases of reactive scattering between molecules, photoexcitation or strong vibronic and rotational coupling between electronic and nuclear degrees of freedom. The main objective of Electron Dynamics in Molecular Interactions is to provide a synoptic presentation of some very recent theoretical efforts and to contrast them with the more traditional models of nonadiabatic molecular processes. In these presented models derived from their quantum dynamical fundaments, their interrelations are discussed, and their characteristic applications to concrete chemical systems are also outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field. There is a need for a systematic comparative treatise as nonadiabatic theories, which are of considerably higher complexity than the more traditional adiabatic approaches, are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.

Download or read book Coherent Phenomena in Molecular Physics written by Tamar Seideman and published by Frontiers Media SA. This book was released on 2022-08-09 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Advances in Molecular Nanotechnology Research and Application 2012 Edition written by and published by ScholarlyEditions. This book was released on 2012-12-26 with total page 1624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Molecular Nanotechnology Research and Application / 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Molecular Nanotechnology. The editors have built Advances in Molecular Nanotechnology Research and Application / 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Molecular Nanotechnology in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Advances in Molecular Nanotechnology Research and Application / 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Download or read book Chemical Physics and Quantum Chemistry written by and published by Academic Press. This book was released on 2020-09-18 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry

Download or read book New Research on Lasers and Electro optics written by William T. Arkin and published by Nova Publishers. This book was released on 2007 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is expected that ongoing advances in optics will revolutionise the 21st century as they began doing in the last quarter of the 20th. Such fields as communications, materials science, computing and medicine are leaping forward based on developments in optics. This series presents leading edge research on optics and lasers from researchers spanning the globe.

Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.