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1 Mike Finnis Interatomic forces in condensed matter OB1063 eBook  
2 Laura Ratcliff Optical absorption spectra calculated using linear-scaling density-functional theory I02241 2013 eBook  
3 Miguel A.L. Marques ... (ed.) Fundamentals of time-dependent density functional theory I02175 2012 eBook  
4 by Kosuke Nomura Interacting boson model from energy density functionals I02160 2013 eBook  
5 Volker Eyert augmented spherical wave method I02108 2012 eBook  
6 Sebastian Will From atom optics to quantum simulation I02107 2013 eBook  
7 Enrique Abad Energy level alignment and electron transport through metal/organic contacts I02015 2013 eBook  
8 by David D. O'Regan Optimised projections for the ab initio simulation of large and strongly correlated systems I01714 2012 eBook  
9 Eberhard Engel Density functional theory I01561 2011 eBook  
10 John M. Wills ... Full-potential electronic structure method I01473 2010 eBook  
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TitleInteratomic forces in condensed matter
Author(s)Mike Finnis
PublicationOxford, 1. c2003 2. Oxford University Press,
Description1 online resource (xv, 286 p.) : ill
Abstract NoteThere is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. Such programs work with very diverse models of the inter-atomic forces. This book explains how such models are constructed and their scientific basis
NotesIncludes bibliographical references and index
ISBN,Price9780191709180 (ebook)
Keyword(s)1. CONDENSED MATTER 2. Density functionals 3. Intermolecular forces
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2.     
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TitleOptical absorption spectra calculated using linear-scaling density-functional theory
Author(s)Laura Ratcliff
PublicationCham, Springer, 2013.
Description1 online resource
NotesIncludes bibliographical references
Keyword(s)1. Density functionals 2. EBOOK 3. EBOOK - SPRINGER 4. LIGHT ABSORPTION 5. MATERIALS 6. SCIENCE / Physics / Mathematical & Computational
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3.     
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TitleFundamentals of time-dependent density functional theory
Author(s)Miguel A.L. Marques ... (ed.)
PublicationHeidelberg, Springer, 2012.
Description1 online resource (xxxii, 559 p.) : ill. (some col.)
NotesIncludes bibliographical references (p. 499-554) and index
Keyword(s)1. Atomic/Molecular Structure and Spectra 2. CHEMISTRY 3. CONDENSED MATTER PHYSICS 4. Density functionals 5. EBOOK 6. EBOOK - SPRINGER 7. MATHEMATICAL PHYSICS 8. Numerical and Computational Physics 9. PHYSICS 10. Theoretical and Computational Chemistry
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4.     
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TitleInteracting boson model from energy density functionals
Author(s)by Kosuke Nomura
PublicationTokyo, Springer, 2013.
Description1 online resource
Abstract NoteThis thesis describes a novel and robust way of deriving a Hamiltonian of the interacting boson model based on microscopic nuclear energy density functional theory. Based on the fact that the multi-nucleon induced surface deformation of finite nucleus can be simulated by effective boson degrees of freedom, intrinsic properties of the nucleon system, obtained from self-consistent mean-field method with a microscopic energy density functional, are mapped onto the boson analog. Thereby, the excitation spectra and the transition rates for the relevant collective states having good symmetry quantum numbers are calculated by the subsequent diagonalization of the mapped boson Hamiltonian. Because the density functional approach gives an accurate global description of nuclear bulk properties, the interacting boson model is derived for various situations of nuclear shape phenomena, including those of the exotic nuclei investigated at rare-isotope beam facilities around the world. This work provides, for the first time, crucial pieces of information about how the interacting boson model is justified and derived from nucleon degrees of freedom in a comprehensive manner
Keyword(s)1. Density functionals 2. EBOOK 3. EBOOK - SPRINGER 4. Interacting boson models 5. SCIENCE / Physics / Nuclear
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5.     
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Titleaugmented spherical wave method : a comprehensive treatment
Author(s)Volker Eyert
Edition2nd ed
PublicationBerlin, Springer, 2012.
Description1 online resource
NotesIncludes bibliographical references and index
Keyword(s)1. Density functionals 2. Differential equations, Partial 3. EBOOK 4. EBOOK - SPRINGER 5. ELECTRONIC STRUCTURE 6. SPHERICAL HARMONICS
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6.     
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TitleFrom atom optics to quantum simulation : interacting bosons and fermions in three-dimensional optical lattice potentials
Author(s)Sebastian Will
PublicationBerlin, Springer, 2013.
Description1 online resource (269 p.)
Abstract NoteThis thesis explores ultracold quantum gases of bosonic and fermionic atoms in optical lattices. The highly controllable experimental setting discussed in this work, has opened the door to new insights into static and dynamical properties of ultracold quantum matter. One of the highlights reported here is the development and application of a novel time-resolved spectroscopy technique for quantum many-body systems. By following the dynamical evolution of a many-body system after a quantum quench, the author shows how the important energy scales of the underlying Hamiltonian can be measured with quantum revival spectroscopy
Notes"Doctoral thesis accepted by the Johannes Gutenberg University of Mainz, Germany."--t.p. -Includes bibliographical references
Keyword(s)1. BOSONS 2. Density functionals 3. EBOOK 4. EBOOK - SPRINGER 5. FERMIONS 6. Interacting boson-fermion models 7. LOW TEMPERATURES 8. Optical lattices 9. SCIENCE / Mechanics / Thermodynamics
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TitleEnergy level alignment and electron transport through metal/organic contacts : from interfaces to molecular electronics
Author(s)Enrique Abad
PublicationBerlin, Springer, 2013.
Description1 online resource
Abstract NoteIn recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model
Notes"Doctoral thesis accepted by the Autonomous University of Madrid, Spain."--t.p. -Includes bibliographical references
Keyword(s)1. Density functionals 2. EBOOK 3. EBOOK - SPRINGER 4. Electron transport 5. Energy level densities 6. Organic electronics 7. TECHNOLOGY & ENGINEERING / Electronics / Semiconductors 8. TECHNOLOGY & ENGINEERING / Electronics / Solid State
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8.     
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TitleOptimised projections for the ab initio simulation of large and strongly correlated systems
Author(s)by David D. O'Regan
PublicationBerlin, Springer, 2012.
Description1 online resource (xvi, 215 p.) : ill
NotesIncludes bibliographical references
Keyword(s)1. Density functionals 2. EBOOK 3. EBOOK - SPRINGER 4. MANY-BODY PROBLEM
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9.     
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TitleDensity functional theory : an advanced course
Author(s)Eberhard Engel;Reiner M. Dreizler
PublicationBerlin, Springer, 2011.
Description1 online resource (xv, 531 p.)
NotesIncludes bibliographical references and index
Keyword(s)1. Density functionals 2. EBOOK 3. EBOOK - SPRINGER 4. SCIENCE
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10.    
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TitleFull-potential electronic structure method : energy and force calculations with density functional and dynamical mean field theory
Author(s)John M. Wills ...
PublicationBerlin, Springer, 2010.
Description1 online resource (xii, 197 p.) : ill. (some col.)
Abstract NoteThis book covers the theory of electronic structure of materials, with special emphasis on the usage of linear muffin-tin orbitals. Methodological aspects are given in detail as are examples of the method when applied to various materials. Different exchange and correlation functionals are described and how they are implemented within the basis of linear muffin-tin orbitals. Functionals covered are the local spin density approximation, generalised gradient approximation, self-interaction correction and dynamical mean field theory
Contents NoteCover13; -- Preface -- Contents -- Part I Formalisms -- 1 Introductory Information -- 1.1 Objectives and What You Will Learn from Reading This Book -- 1.2 On Units -- 1.3 Obtaining RSPt and the RSPt Web Site -- 1.4 A Short Comment on the History of Linear Muffin-Tin Orbitals and RSPt -- 2 Density Functional Theory and the Kohn -- Sham Equation -- 2.1 The Many-Particle Problem -- 2.2 Early Attempts to Solve the Many-Particle Problem -- 2.3 Density Functional Theory -- 3 Consequences of Infinite Crystals and Symmetries -- 4 Introduction to Electronic Structure Theory -- 4.1 Born -- Oppenheimer Approximation and One-Electron Theory -- 4.2 Born -- von Karman Boundary Condition and Bloch Waves -- 4.3 Energy Bands and the Fermi Level -- 4.4 Different Types of k-Space Integration -- 4.5 Self-Consistent Fields -- 4.6 Rayleigh -- Ritz Variational Procedure -- 5 Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation -- 5.1 Muffin-Tin Methods -- 6 The Full-Potential Electronic Structure Problem and RSPt -- 6.1 General Aspects -- 6.2 Symmetric Functions in RSPt -- 6.3 Basis Functions -- 6.4 Matrix Elements -- 6.5 Charge Density -- 6.6 Core States -- 6.7 Potential -- 6.8 All-Electron Force Calculations -- 7 Dynamical Mean Field Theory -- 7.1 Strong Correlations -- 7.2 LDA/GGA+DMFT Method -- 7.3 Implementation -- 7.4 Examples -- 8 Implementation -- 8.1 Fortran-C Interface -- 8.2 Diagonalization -- 8.3 Fast Fourier Transforms -- 8.4 Parallelization -- 9 Obtaining RSPt from the Web -- 9.1 Installing RSPt -- 9.2 Running RSPt -- Part II Applications -- 10 Total Energy and Forces: Some Numerical Examples -- 10.1 Equation of State -- 10.2 Phonon Calculations -- 11 Chemical Bonding of Solids -- 11.1 Electron Densities -- 11.2 Crystal Orbital Overlap Population (COOP) -- 11.3 Equilibrium Volumes of Materials -- 11.4 Cohesive Energy -- 11.5 Structural Stability and Pressure-Induced Phase Transitions -- 11.6 Valence Configuration of f-Elements -- 11.7 Elastic Constants -- 12 Magnetism -- 12.1 Spin and Orbital Moments of Itinerant Electron Systems -- 12.2 Magnetic Anisotropy Energy -- 12.3 Magnetism of Nano-objects -- 13 Excitated State Properties -- 13.1 Phenomenology -- 13.2 Excited States with DFT: A Contradiction in Terms? -- 13.3 Quasiparticle Theory versus the Local Density Approximation -- 13.4 Calculation of the Dielectric Function -- 13.5 Optical Properties of Semiconductors -- 13.6 Optical Properties of Metals -- 13.7 Magneto-optical Properties -- 13.8 X-Ray Absorption and X-Ray Magnetic Circular Dichroism -- 14 A Database of Electronic Structures -- 14.1 Database Generation -- 14.2 Data-Mining: An Example from Scintillating Materials -- 15 Future Developments and Outlook -- References -- Index
NotesIncludes bibliographical references and index
Keyword(s)1. Density functionals 2. Dichtefunktionalformalismus 3. EBOOK 4. EBOOK - SPRINGER 5. ELECTRONIC STRUCTURE 6. Elektronenstruktur 7. Mean field theory 8. Mean-Field-Theorie 9. PHYSICS 10. SCIENCE
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