Elements Of Green Function And Density Functional Theory
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Elements Of Green Function And Density Functional Theory
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Author : Ferdi Aryasetiawan
language : en
Publisher: World Scientific
Release Date : 2025-03-17
Elements Of Green Function And Density Functional Theory written by Ferdi Aryasetiawan and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-17 with Science categories.
If there were no Coulomb interaction among electrons, it would be relatively straightforward to solve the many-electron Schrödinger equation. It is, however, precisely this interaction that is at the heart of numerous fascinating phenomena in condensed matter physics such as superconductivity, Kondo physics, magnetism, etc. Due to the large number of electrons in a material being of the order of Avogadro's number, it is at present — and perhaps in the foreseeable future — not feasible or even desirable to solve the Schrödinger equation to obtain the many-electron wavefunction. Fortunately, a large number of important physical properties can be calculated without explicit knowledge of the wavefunction.Two of the most important formalisms for dealing with the many-electron problem which avoid a direct use of the many-electron wavefunction are the Green function and the density functional theory. Within the Kohn-Sham scheme the latter is used to calculate ground-state properties whereas the former for excitation spectra. The book presents the fundamentals of these two theories in detail with essential many-body tools, such as the occupation number representation and Grassmann algebra developed from scratch. Prior knowledge of many-body theory is not a prerequisite so that it is readable for final-year undergraduates and graduate students in physics and chemistry as well as researchers in the field of electronic structure and many-body theory. The book includes in the last chapter an exposition of a density-functional path for determining the Green function, a new formalism recently proposed by the author. The book should be a valuable companion for those embarking in the field of many-electron physics.
Recent Progress In Orbital Free Density Functional Theory
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Author : Tomasz A. Wesolowski
language : en
Publisher: World Scientific
Release Date : 2013
Recent Progress In Orbital Free Density Functional Theory written by Tomasz A. Wesolowski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Mathematics categories.
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
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.
Conceptual Density Functional Theory And Its Application In The Chemical Domain
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Author : Nazmul Islam
language : en
Publisher: CRC Press
Release Date : 2018-06-13
Conceptual Density Functional Theory And Its Application In The Chemical Domain written by Nazmul Islam and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-13 with Mathematics categories.
In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Single Site Green Function Of The Dirac Equation For Full Potential Electron Scattering
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Author : Pascal Kordt
language : en
Publisher: Forschungszentrum Jülich
Release Date : 2012
Single Site Green Function Of The Dirac Equation For Full Potential Electron Scattering written by Pascal Kordt and has been published by Forschungszentrum Jülich this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with categories.
Density Functional Theory Of Atoms And Molecules
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Author : Robert G. Parr
language : en
Publisher: Oxford University Press
Release Date : 1989-04-13
Density Functional Theory Of Atoms And Molecules written by Robert G. Parr 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 1989-04-13 with Science categories.
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
From Nanostructures To Nanosensing Applications
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Author : Arnaldo D'Amico
language : en
Publisher: IOS Press
Release Date : 2005
From Nanostructures To Nanosensing Applications written by Arnaldo D'Amico and has been published by IOS Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Science categories.
Provides the possibility of reviewing and updating some features of nanostructures for understanding their scientific foundations in order to put a firm basis for future developments. This book provides an effective approach as they require a strict interaction between Science and Technology leading to a high degree of cross fertilization."
Many Body Green S Functions And The Bethe Salpeter Equation In Chemistry From Single Molecules To Complex Systems
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Author : Bjoern Baumeier
language : en
Publisher: Frontiers Media SA
Release Date : 2022-10-13
Many Body Green S Functions And The Bethe Salpeter Equation In Chemistry From Single Molecules To Complex Systems written by Bjoern Baumeier and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-10-13 with Science categories.
Large Scale Computational Physics On Massively Parallel Computers
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Author : Hans J Herrmann
language : en
Publisher: World Scientific
Release Date : 1993-12-27
Large Scale Computational Physics On Massively Parallel Computers written by Hans J Herrmann and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-12-27 with Science categories.
Contents:A Lattice Solid Model for the Nonlinear Dynamics of Earthquakes (P Mora & D Place)Vectorized and Parallelized Algorithms for Multi-Million Particle MD-Simulations (W Form et al)Green-Function Method for Electronic Structure of Periodic Crystals (R Zeller)Parallelization of the Ising Simulation (N Ito)A Nonlocal Approach to Vertex Models and Quantum Spin Systems (H G Evertz & M Marcu)The Static Quark-Antiquark-Potential: A ‘Classical’ Experiment on the Connection Machine CM-2 (K Schilling & G S Bali)Determination of Monopole Current Clusters in Four-Dimensional Quantum Electrodynamics (A Bode et al)QCD Calculations on the QCDPAX (K Kanaya)UKQCD — Recent Results and Future Prospects (R Kenway)Programming Tools for Parallel Computers (K J M Moriarity & T Trappenberg)Workstation Clusters: One Way to Parallel Computing (M Weber)APE100 and Beyond (R Tripiccione)and other papers Readership: Computational physicists. keywords:
Atomistic Simulation Of Quantum Transport In Nanoelectronic Devices With Cd Rom
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Author : Yu Zhu
language : en
Publisher: World Scientific
Release Date : 2016-05-20
Atomistic Simulation Of Quantum Transport In Nanoelectronic Devices With Cd Rom written by Yu Zhu and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-20 with Technology & Engineering categories.
Computational nanoelectronics is an emerging multi-disciplinary field covering condensed matter physics, applied mathematics, computer science, and electronic engineering. In recent decades, a few state-of-the-art software packages have been developed to carry out first-principle atomistic device simulations. Nevertheless those packages are either black boxes (commercial codes) or accessible only to very limited users (private research codes). The purpose of this book is to open one of the commercial black boxes, and to demonstrate the complete procedure from theoretical derivation, to numerical implementation, all the way to device simulation. Meanwhile the affiliated source code constitutes an open platform for new researchers. This is the first book of its kind. We hope the book will make a modest contribution to the field of computational nanoelectronics.