First Principles Calculations In Real Space Formalism

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First Principles Calculations In Real Space Formalism

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Author : Kikuji Hirose
language : en
Publisher: World Scientific
Release Date : 2005

First Principles Calculations In Real Space Formalism written by Kikuji Hirose and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Science categories.

With cutting-edge materials and minute electronic devices being produced by the latest nanoscale fabrication technology, it is essential for scientists and engineers to rely on first-principles (ab initio) calculation methods to fully understand the electronic configurations and transport properties of nanostructures. It is now imperative to introduce practical and tractable calculation methods that accurately describe the physics in nanostructures suspended between electrodes.This timely volume addresses novel methods for calculating electronic transport properties using real-space formalisms free from geometrical restrictions. The book comprises two parts: The first details the basic formalism of the real-space finite-difference method and its applications. This provides the theoretical foundation for the second part of the book, which presents the methods for calculating the properties of electronic transport through nanostructures sandwiched by semi-infinite electrodes.

Electronic Structure Calculations On Graphics Processing Units

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Author : Ross C. Walker
language : en
Publisher: John Wiley & Sons
Release Date : 2016-04-18

Electronic Structure Calculations On Graphics Processing Units written by Ross C. Walker 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 2016-04-18 with Science categories.

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.

First Principles Calculations Of Semiconductor Liquids And Clusters

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Author : Eunjung Ko
language : en
Publisher:
Release Date : 2004

First Principles Calculations Of Semiconductor Liquids And Clusters written by Eunjung Ko and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.

First Principles Calculations For Optical Absorption Spectra And Polarizabilities Of Atomic Clusters

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Author : Igor Vasiliev
language : en
Publisher:
Release Date : 2000

First Principles Calculations For Optical Absorption Spectra And Polarizabilities Of Atomic Clusters written by Igor Vasiliev and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with categories.

Electronic Structure Of Nanomaterials

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Author : Kristopher Edward Andersen
language : en
Publisher:
Release Date : 2005

Electronic Structure Of Nanomaterials written by Kristopher Edward Andersen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.

First Principles Simulations Of Liquid Semiconductors

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Author : Vitaliy Godlevsky
language : en
Publisher:
Release Date : 1999

First Principles Simulations Of Liquid Semiconductors written by Vitaliy Godlevsky and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.

X Ray Absorption Fine Structure Xafs13

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Author : Britt Hedman
language : en
Publisher: American Institute of Physics
Release Date : 2007-03-09

X Ray Absorption Fine Structure Xafs13 written by Britt Hedman and has been published by American Institute of Physics this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-03-09 with Science categories.

The scope of this Conference was X-ray Absorption Fine Structure (XAFS) and related techniques and topics using synchrotron radiation. Many techniques and theories focusing on XAFS-related phenomena are presented. These techniques are used in many scientific areas to study electronic and real space structure of a multitude of materials.

Journal Of The Physical Society Of Japan

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Author :
language : en
Publisher:
Release Date : 2016

Journal Of The Physical Society Of Japan written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with Physics categories.

Large Scale First Principles Calculations

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Author :
language : en
Publisher:
Release Date : 2012

Large Scale First Principles Calculations 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.

First Principles Calculations Of Thermodynamic Properties And Phase Diagrams Of Binary Substitutional Alloys

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Author : Mark David Asta
language : en
Publisher:
Release Date : 1993

First Principles Calculations Of Thermodynamic Properties And Phase Diagrams Of Binary Substitutional Alloys written by Mark David Asta and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with categories.