Methods Of Electronic Structure Calculations
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| Author | : Michael Springborg |
| Publisher | : Wiley |
| Total Pages | : 0 |
| Release | : 2000-07-26 |
| Genre | : Science |
| ISBN | : 9780471979760 |
Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
| Author | : Jorge Kohanoff |
| Publisher | : Cambridge University Press |
| Total Pages | : 372 |
| Release | : 2006-06-29 |
| Genre | : Science |
| ISBN | : 1139453483 |
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.
| Author | : Henry F. Schaefer |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 476 |
| Release | : 2013-06-29 |
| Genre | : Science |
| ISBN | : 1475708874 |
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
| Author | : Richard M. Martin |
| Publisher | : Cambridge University Press |
| Total Pages | : 658 |
| Release | : 2004-04-08 |
| Genre | : Science |
| ISBN | : 9780521782852 |
An important graduate textbook in condensed matter physics by highly regarded physicist.
| Author | : Gerald Segal |
| Publisher | : Springer |
| Total Pages | : 302 |
| Release | : 1977-04-01 |
| Genre | : Science |
| ISBN | : 9780306335075 |
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
| Author | : Audrius Alkauskas |
| Publisher | : John Wiley & Sons |
| Total Pages | : 374 |
| Release | : 2011-05-16 |
| Genre | : Science |
| ISBN | : 3527638539 |
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
| Author | : Chandra Sekhar Rout |
| Publisher | : Woodhead Publishing |
| Total Pages | : 514 |
| Release | : 2019-06-15 |
| Genre | : Technology & Engineering |
| ISBN | : 0081025785 |
Fundamentals and Sensing Applications of 2D Materials provides a comprehensive understanding of a wide range of 2D materials. Examples of fundamental topics include: defect and vacancy engineering, doping and advantages of 2D materials for sensing, 2D materials and composites for sensing, and 2D materials in biosystems. A wide range of applications are addressed, such as gas sensors based on 2D materials, electrochemical glucose sensors, biosensors (enzymatic and non-enzymatic), and printed, stretchable, wearable and flexible biosensors. Due to their sub-nanometer thickness, 2D materials have a high packing density, thus making them suitable for the fabrication of thin film based sensor devices. Benefiting from their unique physical and chemical properties (e.g. strong mechanical strength, high surface area, unparalleled thermal conductivity, remarkable biocompatibility and ease of functionalization), 2D layered nanomaterials have shown great potential in designing high performance sensor devices. - Provides a comprehensive overview of 2D materials systems that are relevant to sensing, including transition metal dichalcogenides, metal oxides, graphene and other 2D materials system - Includes information on potential applications, such as flexible sensors, biosensors, optical sensors, electrochemical sensors, and more - Discusses graphene in terms of the lessons learned from this material for sensing applications and how these lessons can be applied to other 2D materials
| Author | : James B. Foresman |
| Publisher | : |
| Total Pages | : 368 |
| Release | : 1996 |
| Genre | : Computers |
| ISBN | : |
| Author | : |
| Publisher | : Elsevier |
| Total Pages | : 438 |
| Release | : 2015-11-29 |
| Genre | : Science |
| ISBN | : 044463682X |
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings
| Author | : D. R. Yarkony |
| Publisher | : World Scientific |
| Total Pages | : 785 |
| Release | : 1995 |
| Genre | : Science |
| ISBN | : 9812832114 |
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.
