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State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

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Publisher : Academic Press

Page : 362 pages

File Size : 40,61 MB

Release : 2019-09-07

Category : Science

ISBN : 0128161752

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Book Description

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, 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. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. - 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



Molecular Electronic-Structure Theory

Author : Trygve Helgaker

Publisher : John Wiley & Sons

Page : 949 pages

File Size : 14,7 MB

Release : 2014-08-11

Category : Science

ISBN : 1119019559

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Book Description

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.



The Effects of Relativity in Atoms, Molecules, and the Solid State

Author : Stephen Wilson

Publisher : Springer Science & Business Media

Page : 341 pages

File Size : 33,37 MB

Release : 2012-12-06

Category : Science

ISBN : 1461537029

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Book Description

Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.



Novel Treatments of Strong Correlations

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Publisher : Elsevier

Page : 244 pages

File Size : 29,67 MB

Release : 2024-09-03

Category : Science

ISBN : 0443237999

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Book Description

Novel Treatments of Strong Correlations, Volume 90 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Topics covered include Coupled Cluster, Stochastic CC, NOFT, Breaking the Symmetry Dilemma : Capturing Strong-Correlations by Restoration of Broken Symmetry Solutions, Flexible wavefunctions, Electronic Coupling to Optical Cavity Modes, Multireference Perturbation Theories Based on the Dyall Hamiltonian, The GW Approximation: A Quantum Chemistry Perspective, Geminals, and more. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry series - Updated release includes the latest information on this timely topic



Organogermanium Compounds

Author : Vladimir Ya. Lee

Publisher : John Wiley & Sons

Page : 1531 pages

File Size : 28,29 MB

Release : 2023-03-16

Category : Science

ISBN : 1119613523

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Book Description

Organogermanium Compounds Understand the chemistry of organogermanium compounds with this thorough and cutting-edge reference Discovered comparatively late in the history of chemistry, germanium has become one of the most technology-critical elements in modern industry. Germanium and its inorganic and organic derivatives found widespread applications in fiber- and infrared-optics, electronics, polymerization catalysis, solar electric technology, nanotechnology, chemotherapy, and more. Organogermanium compounds containing carbon to germanium chemical bonds, have applications in microelectronics, medicinal and health industries, and beyond. Organogermanium Compounds: Theory, Experiment, and Applications, 2 Volume Set provides a comprehensive review of this class of compounds in two thorough volumes. It covers all modern aspects of these critically important compounds, including theoretical, synthetic, physico-chemical, and applied research. Reflecting the latest breakthroughs in this rapidly growing field, this book promises to serve as the high-level reference for those readers who are interested in organogermanium chemistry. Organogermanium Compounds readers will also find: 19 chapters produced by leading global experts Descriptions of pivotal historical achievements in organogermanium research Coverage of the latest computational, synthetic, and applied breakthroughs Organogermanium Compounds is a critical reference for researchers and professionals in a wide range of academic and industrial fields working with these fascinating compounds. This will also be helpful for university and college students, at both graduate and undergraduate levels.



Ion Exchange and Solvent Extraction

Author : Bruce A Moyer

Publisher : CRC Press

Page : 265 pages

File Size : 31,54 MB

Release : 2019-06-18

Category : Science

ISBN : 1351627511

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Book Description

This volume will capture transformational changes in both the chemistry and engineering side of solvent extraction, creating new directions and deepening our understanding of the structure and dynamics of liquid-liquid systems from the molecular- to nano- to meso- to bulk-scale. Reviews will cover advances in microfluidics, new tools for understanding the structure and dynamics of the liquid-liquid interface, ionic liquids in liquid-liquid extraction, molecular dynamics to visualize interactions in the solvent phase, liquid-liquid electrochemistry to interrogate the energetics of interfacial transport and complexation, design of new extractants, and the streamlining of process applications.



The Heaviest Metals

Author : William J. Evans

Publisher : John Wiley & Sons

Page : 550 pages

File Size : 18,66 MB

Release : 2019-01-08

Category : Science

ISBN : 1119304083

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Book Description

An authoritative survey of the science and advanced technological uses of the actinide and transactinide metals The Heaviest Metals offers an essential resource that covers the fundamentals of the chemical and physical properties of the heaviest metals as well as the most recent advances in their science and technology. The authors – noted experts in the field – offer an authoritative review of the actinide and transactinide elements, i.e., the elements from actinium to lawrencium as well as rutherfordium through organesson, the current end of the periodic table, element 118. The text explores the history of the metals, their occurrence and issues of production, and covers a broad range of chemical subjects including environmental concerns and remediation approaches. The authors also offer information on the most recent and emerging applications of the metals, such as in superconducting materials, catalysis, and research into medical diagnostics. This important resource: Provides an overview of the science and advanced technological uses of the actinide and transactinide metals Describes the basic chemical and physical properties of the heaviest metals, and discusses the challenges and opportunities for their technological applications Contains accessible information on the fundamental features of the heaviest metals, special requirements for their experimental study, and the critical role of computational characterization of their compounds Highlights the most current and emerging applications in areas such as superconducting materials, catalysis, nuclear forensics, and medicine Presents vital contemporary issues of the heaviest metals Written for graduate students and researchers working with the actinide and transactinide elements, industrial and academic inorganic and nuclear chemists, and engineers, The Heaviest Metals is a comprehensive volume that explores the fundamental chemistry and properties of the heaviest metals, and the challenges and opportunities associated with their present and emerging technological uses.



Solving the Schr”dinger Equation

Author : Paul L. A. Popelier

Publisher : World Scientific

Page : 375 pages

File Size : 13,45 MB

Release : 2011

Category : Science

ISBN : 1848167245

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Book Description

The Schr”dinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schr”dinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?



Modern Electronic Structure Theory

Author : David Yarkony

Publisher : World Scientific

Page : 788 pages

File Size : 36,21 MB

Release : 1995

Category : Science

ISBN : 9789810229887

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Book Description

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.



Electronic Structure Calculations for Solids and Molecules

Author : Jorge Kohanoff

Publisher : Cambridge University Press

Page : 372 pages

File Size : 18,21 MB

Release : 2006-06-29

Category : Science

ISBN : 1139453483

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Book Description

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.