Home eBooks Download › optical absorption spectra calculated using linear scaling density functional theory

Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory

Download Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page

Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory

DOWNLOAD
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

DOWNLOAD
Author : Laura Elizabeth Ratcliff
language : en
Publisher:
Release Date : 2012

The Calculation Of Optical Absorption Spectra Using Linear Scaling Density Functional Theory written by Laura Elizabeth Ratcliff 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

DOWNLOAD
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.

Time Dependent Density Functional Theory

DOWNLOAD
Author : Carsten Ullrich
language : en
Publisher: Oxford University Press
Release Date : 2012

Time Dependent Density Functional Theory written by Carsten Ullrich 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 2012 with Science categories.

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

Frontiers Of Quantum Chemistry

DOWNLOAD
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.

Molecular Spectroscopy

DOWNLOAD
Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-23

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 2019-04-23 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.

Molecular Spectroscopy 2 Volume Set

DOWNLOAD
Author : Yukihiro Ozaki
language : en
Publisher: John Wiley & Sons
Release Date : 2019-09-03

Molecular Spectroscopy 2 Volume Set 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 2019-09-03 with Technology & Engineering categories.

Density Functional Theory Of Molecules Clusters And Solids

DOWNLOAD
Author : D.E. Ellis
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Density Functional Theory Of Molecules Clusters And Solids written by D.E. Ellis 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 2012-12-06 with Science categories.

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.

Frontiers In Quantum Systems In Chemistry And Physics

DOWNLOAD
Author : P.J. Grout
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-09-12

Frontiers In Quantum Systems In Chemistry And Physics written by P.J. Grout 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 2008-09-12 with Science categories.

In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone’s throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of ‘Quantum Systems in Chemistry and Physics’ therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design – to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.

Computing The Optical Properties Of Large Systems

DOWNLOAD
Author : Tim Joachim Zuehlsdorff
language : en
Publisher: Springer
Release Date : 2015-06-05

Computing The Optical Properties Of Large Systems written by Tim Joachim Zuehlsdorff and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-06-05 with Science categories.

This work addresses the computation of excited-state properties of systems containing thousands of atoms. To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state density-functional theory. This extends the range of TDDFT, which on its own cannot tackle many of the large and interesting systems in materials science and computational biology. The strengths of the approach developed in this work are demonstrated on a number of problems involving large-scale systems, including exciton coupling in the Fenna-Matthews-Olson complex and the investigation of low-lying excitations in doped p-terphenyl organic crystals.

Optical Absorption Spectra Calculated Using Linear Scaling Density Functional Theory

Recent Posts