Reduced Density Matrices And Stochastic Quantum Chemistry
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Reduced Density Matrices And Stochastic Quantum Chemistry
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Author : Catherine Mary Overy
language : en
Publisher:
Release Date : 2014
Reduced Density Matrices And Stochastic Quantum Chemistry written by Catherine Mary Overy and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.
Reduced Density Matrix Mechanics
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Author : David A. Mazziotti
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-06
Reduced Density Matrix Mechanics written by David A. Mazziotti and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-06 with Science categories.
An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.
Multiconfigurational Quantum Chemistry
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Author : Björn O. Roos
language : en
Publisher: John Wiley & Sons
Release Date : 2016-08-03
Multiconfigurational Quantum Chemistry written by Björn O. Roos and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-03 with Science categories.
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Applied Bohmian Mechanics
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Author : Xavier Oriols Pladevall
language : en
Publisher: CRC Press
Release Date : 2019-05-24
Applied Bohmian Mechanics written by Xavier Oriols Pladevall and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-05-24 with Science categories.
Most textbooks explain quantum mechanics as a story where each step follows naturally from the one preceding it. However, the development of quantum mechanics was exactly the opposite. It was a zigzag route, full of personal disputes where scientists were forced to abandon well-established classical concepts and to explore new and imaginative pathways. Some of the explored routes were successful in providing new mathematical formalisms capable of predicting experiments at the atomic scale. However, even such successful routes were painful enough, so that relevant scientists like Albert Einstein and Erwin Schrödinger decided not to support them. In this book, the authors demonstrate the huge practical utility of another of these routes in explaining quantum phenomena in many different research fields. Bohmian mechanics, the formulation of the quantum theory pioneered by Louis de Broglie and David Bohm, offers an alternative mathematical formulation of quantum phenomena in terms of quantum trajectories. Novel computational tools to explore physical scenarios that are currently computationally inaccessible, such as many-particle solutions of the Schrödinger equation, can be developed from it.
Stochastic Processes And Random Matrices
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Author : Gregory Schehr
language : en
Publisher: Oxford University Press
Release Date : 2017
Stochastic Processes And Random Matrices written by Gregory Schehr and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017 with Mathematics categories.
This text covers in detail recent developments in the field of stochastic processes and Random Matrix Theory. Matrix models have been playing an important role in theoretical physics for a long time and are currently also a very active domain of research in mathematics.
Quantum Chemistry And Dynamics Of Excited States
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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2020-11-10
Quantum Chemistry And Dynamics Of Excited States written by Leticia González and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-10 with Science categories.
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.
Quantum Chemistry In The Age Of Machine Learning
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Author : Pavlo O. Dral
language : en
Publisher: Elsevier
Release Date : 2022-09-16
Quantum Chemistry In The Age Of Machine Learning written by Pavlo O. Dral and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-16 with Science categories.
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Advances In The Theory Of Atomic And Molecular Systems
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Author : Piotr Piecuch
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-30
Advances In The Theory Of Atomic And Molecular Systems written by Piotr Piecuch and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-30 with Science categories.
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.
Modern Optical Spectroscopy
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Author : William W. Parson
language : en
Publisher: Springer Nature
Release Date : 2023-02-28
Modern Optical Spectroscopy written by William W. Parson and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
The 3rd edition of this textbook offers clear explanations of optical spectroscopic phenomena and shows how spectroscopic techniques are used in modern chemistry, biochemistry and biophysics. Topics included are: electronic and vibrational absorption fluorescence symmetry operations and normal-mode calculations electron transfer from excited molecules energy transfer exciton interactions electronic and vibrational circular dichroism coherence and dephasing ultrafast pump-probe and photon-echo spectroscopy single-molecule and fluorescence-correlation spectroscopy Raman scattering multiphoton absorption quantum optics and non-linear optics entropy changes during photoexcitation electronic and vibrational Stark effects studies of fast processes in single molecules two-dimensional electronic and vibrational spectroscopy This revised and updated edition provides expanded discussions of laser spectroscopy, crystal symmetry, birefringence, non-linear optics, solar cells and light-emitting diodes. The explanations are sufficiently thorough and detailed to be useful for researchers, graduate students and advanced undergraduates in chemistry, biochemistry and biophysics. They are based on time-dependent quantum mechanics, but are developed from first principles so that they can be understood by readers with little prior training in the field. Additional topics and highlights are presented in special boxes in the text. The book is richly illustrated with color figures throughout. Each chapter ends with a section of questions for self-examination.
Exploring Chemical Concepts Through Theory And Computation
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-10-21
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-21 with Science categories.
Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.