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Full-Potential Electronic Structure Method Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

:	John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
:	Full-Potential Electronic Structure Method Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
:	Springer-Verlag
:	9783642151446
:	1
:	CHF 85.40
:

:	Atomphysik, Kernphysik
:	English

:	200
:	Wasserzeichen
:	PC/MAC/eReader/Tablet
:	PDF

This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the ?rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now? The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e?ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally ?exible, the code required experience to be used e?ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its ?exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e?ect of new models.

	Preface	6
	Contents	8
	Part I Formalisms	12
	1 Introductory Information	13
	1.1 Objectives and What You Will Learn from Reading This Book	13
	1.2 On Units	14
	1.3 Obtaining RSPt and the RSPt Web Site	14
	1.4 A Short Comment on the History of Linear Muffin-Tin Orbitals and RSPt	14
	2 Density Functional Theory and the Kohn--Sham Equation	17
	2.1 The Many-Particle Problem	18
	2.2 Early Attempts to Solve the Many-Particle Problem	20
	2.2.1 Free Electron Model	20
	2.2.2 The Hartree and Hartree--Fock Approaches	20
	2.2.3 Thomas--Fermi Theory	21
	2.3 Density Functional Theory	22
	2.3.1 Hohenberg--Kohn Theory	22
	2.3.2 The Kohn--Sham Equation	24
	2.3.3 Approximations to Exc[n]	26
	3 Consequences of Infinite Crystals and Symmetries	30
	4 Introduction to Electronic Structure Theory	34
	4.1 Born--Oppenheimer Approximation and One-Electron Theory	34
	4.2 Born--von Karman Boundary Condition and Bloch Waves	34
	4.3 Energy Bands and the Fermi Level	35
	4.4 Different Types of k-Space Integration	36
	4.5 Self-Consistent Fields	40
	4.6 Rayleigh--Ritz Variational Procedure	42
	5 Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation	44
	5.1 Muffin-Tin Methods	44
	5.1.1 The Korringa, Kohn, and Rostoker (KKR) Method	45
	5.1.2 The KKR-ASA Method	48
	5.1.3 The LMTO-ASA Method	49
	5.1.4 Matrix Elements of the Hamiltonian	51
	5.1.5 Logarithmic Derivatives and Choice of the Linearization Energies	53
	5.1.6 Advantages of LMTO-ASA Method	54
	6 The Full-Potential Electronic Structure Problem and RSPt	56
	6.1 General Aspects	56
	6.1.1 Notation	56
	6.1.2 Dividing Space: The Muffin-Tin Geometry	58
	6.1.3 A Note on the Language of FPLMTO Methods	58
	6.2 Symmetric Functions in RSPt	59
	6.2.1 The Fourier Grid for Symmetric Functions in RSPt	61
	6.3 Basis Functions	61
	6.3.1 Muffin-Tin Orbitals	61
	6.3.2 FP-LMTO Basis Functions	62
	6.3.3 Choosing a Basis Set	67
	6.3.4 Choosing Basis Parameters	67
	6.4 Matrix Elements	71
	6.4.1 Muffin-Tin Matrix Elements	71
	6.4.2 Interstitial Matrix Elements	72