The Calculation Of Optical Absorption Spectra Using Linear Scaling Density Functional Theory
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Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory
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Author : Laura Ratcliff
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-05-13
Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory written by Laura Ratcliff 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 2013-05-13 with Science categories.
The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states. This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment. In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
The Calculation Of Optical Absorption Spectra Using Linear Scaling Density Functional Theory
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Author :
language : en
Publisher:
Release Date : 2012
The Calculation Of Optical Absorption Spectra Using Linear Scaling Density Functional Theory written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Density Functional Calculations
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Author : Gang Yang
language : en
Publisher: BoD – Books on Demand
Release Date : 2018-05-16
Density Functional Calculations written by Gang Yang and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-16 with Science categories.
Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
Comprehensive Nanoscience And Technology
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Author :
language : en
Publisher: Academic Press
Release Date : 2010-10-29
Comprehensive Nanoscience And Technology written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-10-29 with Science categories.
From the Introduction: Nanotechnology and its underpinning sciences are progressing with unprecedented rapidity. With technical advances in a variety of nanoscale fabrication and manipulation technologies, the whole topical area is maturing into a vibrant field that is generating new scientific research and a burgeoning range of commercial applications, with an annual market already at the trillion dollar threshold. The means of fabricating and controlling matter on the nanoscale afford striking and unprecedented opportunities to exploit a variety of exotic phenomena such as quantum, nanophotonic and nanoelectromechanical effects. Moreover, researchers are elucidating new perspectives on the electronic and optical properties of matter because of the way that nanoscale materials bridge the disparate theories describing molecules and bulk matter. Surface phenomena also gain a greatly increased significance; even the well-known link between chemical reactivity and surface-to-volume ratio becomes a major determinant of physical properties, when it operates over nanoscale dimensions. Against this background, this comprehensive work is designed to address the need for a dynamic, authoritative and readily accessible source of information, capturing the full breadth of the subject. Its six volumes, covering a broad spectrum of disciplines including material sciences, chemistry, physics and life sciences, have been written and edited by an outstanding team of international experts. Addressing an extensive, cross-disciplinary audience, each chapter aims to cover key developments in a scholarly, readable and critical style, providing an indispensible first point of entry to the literature for scientists and technologists from interdisciplinary fields. The work focuses on the major classes of nanomaterials in terms of their synthesis, structure and applications, reviewing nanomaterials and their respective technologies in well-structured and comprehensive articles with extensive cross-references. It has been a constant surprise and delight to have found, amongst the rapidly escalating number who work in nanoscience and technology, so many highly esteemed authors willing to contribute. Sharing our anticipation of a major addition to the literature, they have also captured the excitement of the field itself in each carefully crafted chapter. Along with our painstaking and meticulous volume editors, full credit for the success of this enterprise must go to these individuals, together with our thanks for (largely) adhering to the given deadlines. Lastly, we record our sincere thanks and appreciation for the skills and professionalism of the numerous Elsevier staff who have been involved in this project, notably Fiona Geraghty, Megan Palmer and Greg Harris, and especially Donna De Weerd-Wilson who has steered it through from its inception. We have greatly enjoyed working with them all, as we have with each other.
Quantum Chemical Studies On Porphyrins Fullerenes And Carbon Nanostructures
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Author : Oleksandr Loboda
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-09-19
Quantum Chemical Studies On Porphyrins Fullerenes And Carbon Nanostructures written by Oleksandr Loboda 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 2012-09-19 with Technology & Engineering categories.
This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
Molecular Spectroscopy
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Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-26
Molecular Spectroscopy written by Yukihiro Ozaki 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 2019-04-26 with Technology & Engineering categories.
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.
First Principles Approaches To Spectroscopic Properties Of Complex Materials
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Author : Cristiana Di Valentin
language : en
Publisher: Springer
Release Date : 2014-09-26
First Principles Approaches To Spectroscopic Properties Of Complex Materials written by Cristiana Di Valentin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-26 with Technology & Engineering categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Frontiers Of Quantum Chemistry
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Author : Marek J. Wójcik
language : en
Publisher: Springer
Release Date : 2017-11-06
Frontiers Of Quantum Chemistry written by Marek J. Wójcik and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-06 with Science categories.
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Electronic Effects In Organic Chemistry
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Author : Barbara Kirchner
language : en
Publisher: Springer
Release Date : 2014-10-27
Electronic Effects In Organic Chemistry written by Barbara Kirchner and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-27 with Science categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Comprehensive Semiconductor Science And Technology
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Author :
language : en
Publisher: Elsevier
Release Date : 2024-11-28
Comprehensive Semiconductor Science And Technology written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-28 with Technology & Engineering categories.
Semiconductors are at the heart of modern living. Almost everything we do, be it work, travel, communication, or entertainment, all depend on some feature of semiconductor technology. Comprehensive Semiconductor Science and Technology, Second Edition, Three Volume Set captures the breadth of this important field and presents it in a single source to the large audience who study, make, and use semiconductor devices. Written and edited by a truly international team of experts and newly updated to capture key advancements in the field, this work delivers an objective yet cohesive review of the semiconductor world.The work is divided into three sections, fully updated and expanded from the first edition. The first section is concerned with the fundamental physics of semiconductors, showing how the electronic features and the lattice dynamics change drastically when systems vary from bulk to a low-dimensional structure and further to a nanometer size. Throughout this section there is an emphasis on the full understanding of the underlying physics, especially quantum phenomena. The second section deals largely with the transformation of the conceptual framework of solid-state physics into devices and systems, which require the growth of high-purity or doped, bulk and epitaxial materials with low defect density and well-controlled electrical and optical properties. The third section is devoted to design, fabrication and assessment of discrete and integrated semiconductor devices. It will cover the entire spectrum of devices we see all around us, for telecommunications, computing, automation, displays, illumination and consumer electronics. - Provides a comprehensive global picture of the semiconductor world - Written and Edited by an international team of experts - Compiles the most important semiconductor knowledge into one comprehensive resource - Moves from fundamentals and theory to more advanced knowledge, such as applications, allowing readers to gain a deeper understanding of the field