Relativistic Electronic Structure Theory Fundamentals

Download Read Online Relativistic Electronic Structure Theory Fundamentals book
Author:
Publisher: Elsevier
ISBN: 9780080540467
Size: 63.65 MB
Format: PDF
View: 1840

Relativistic Electronic Structure Theory Fundamentals by


Original Title: Relativistic Electronic Structure Theory Fundamentals

The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area. · No title is currently available that deals with new developments in relativistic quantum electronic structure theory · Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry · As treatment of heavy elements becomes more important, there will be a constant demand for this title

Relativistic Electronic Structure Theory

Download Read Online Relativistic Electronic Structure Theory book
Author:
Publisher: Elsevier
ISBN: 9780080540474
Size: 69.43 MB
Format: PDF, Docs
View: 6301

Relativistic Electronic Structure Theory by


Original Title: Relativistic Electronic Structure Theory

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.

Relativistic Electronic Structure Theory Fundamentals

Download Read Online Relativistic Electronic Structure Theory Fundamentals book
Author: Peter Schwerdtfeger
Publisher:
ISBN: 9780444512994
Size: 71.46 MB
Format: PDF
View: 698

Relativistic Electronic Structure Theory Fundamentals by Peter Schwerdtfeger


Original Title: Relativistic Electronic Structure Theory Fundamentals

The Chemistry of the Superheavy Elements and Relativistic Effects. -- -- Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms. -- Accurate Relativistic Calculations Including QED -- Contributions for Few-Electron Systems. -- Parity-Violation Effects in Molecules. -- Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules. -- Two-Component Relativistic Effective Core Potential -- Calculations for Molecules. -- Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters -- Relativistic Pseudopotential Calculations for Electronic Excited States -- Relativistic Effects on NMR Chemical Shifts. -- Relativistic Density Functional Calculations on Small Molecules. -- Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Efficient Methods for Molecules and Materials. -- Relativistic Solid State Calculations.

Modern Electronic Structure Theory

Download Read Online Modern Electronic Structure Theory book
Author: David Yarkony
Publisher: World Scientific
ISBN: 9789810229870
Size: 77.89 MB
Format: PDF
View: 6978

Modern Electronic Structure Theory by David Yarkony


Original Title: Modern Electronic Structure Theory

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.

Full Potential Electronic Structure Method

Download Read Online Full Potential Electronic Structure Method book
Author: John M. Wills
Publisher: Springer Science & Business Media
ISBN: 9783642151446
Size: 37.57 MB
Format: PDF, Kindle
View: 601

Full Potential Electronic Structure Method by John M. Wills


Original Title: Full Potential Electronic Structure Method

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

The Electronic Structure Of Atoms

Download Read Online The Electronic Structure Of Atoms book
Author: Levente Szász
Publisher: Wiley-Interscience
ISBN:
Size: 25.25 MB
Format: PDF, ePub
View: 4512

The Electronic Structure Of Atoms by Levente Szász


Original Title: The Electronic Structure Of Atoms

Written for theoretical and chemical physicists that emphasizes theory and not mathematical calculations. It presents the quantum theory of the electronic structure of atoms and explains what that structure is like by presenting the main results of the theory. It is novel in its approach in that it presents a systematic, critical evaluation of some numerical results that have been obtained by Hartree-Fock models and also treats relativistic atomic theory on a par with the non-relativistic.

Computational Quantum Chemistry

Download Read Online Computational Quantum Chemistry book
Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Size: 39.86 MB
Format: PDF, Kindle
View: 3522

Computational Quantum Chemistry by Joseph J W McDouall


Original Title: Computational Quantum Chemistry

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Recent Advances In Relativistic Molecular Theory

Download Read Online Recent Advances In Relativistic Molecular Theory book
Author: Kimihiko Hirao
Publisher: World Scientific
ISBN: 9812387099
Size: 25.89 MB
Format: PDF, ePub
View: 961

Recent Advances In Relativistic Molecular Theory by Kimihiko Hirao


Original Title: Recent Advances In Relativistic Molecular Theory

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schr”dinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20?25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

Theoretical Chemistry And Physics Of Heavy And Superheavy Elements

Download Read Online Theoretical Chemistry And Physics Of Heavy And Superheavy Elements book
Author: U. Kaldor
Publisher: Springer Science & Business Media
ISBN: 9401701059
Size: 71.51 MB
Format: PDF
View: 4428

Theoretical Chemistry And Physics Of Heavy And Superheavy Elements by U. Kaldor


Original Title: Theoretical Chemistry And Physics Of Heavy And Superheavy Elements

Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.

Recent Books :