Full-potential electronic structure method. Energy and force calculations with density functional and dynamical mean field theory
type: Item
instance of: scholarly article
title: Full-potential electronic structure method. Energy and force calculations with density functional and dynamical mean field theory
zbMATH Open document ID: 1217.74003
DOI: 10.1007/978-3-642-15144-6
author: J. Martínez
published in: Springer Series in Solid-State Sciences
publication date: 2010-09-10T00:00:00Z
review text: The book describes the electron structure theory and its applications within the implementation by using the computer code for relativistic spin-polarized tests (RSPt). The book is divided into fifteen chapters. The introductory Chapter 1 presents a brief information on linear muffin-tin orbital (LMTO) methods together with the units used in this book. The main goals are described and the full-potential linear muffin-tin orbital (FP-LMTO) method is introduced. Chapter 2 gives basic ideas and formulas of the density functional theory (DFT) based on an approximation of the energy functional. The authors present early attempts to solve the many-particle problem. Central concepts of DFT, namely exchange and correlation hole, exchange and correlation energy, are discussed. The authors also consider the Kohn-Sham equation based on mapping the many-particle problem onto a system of non-interacting particles with the same ground state density as the original many-particle system. The very brief Chapter 3 examines the periodicity and general symmetry of a crystal by illustrating the theory with a cubic material. Chapter 4 introduces the electronic structure theory of solids. Here the authors describe the evaluation of electron density, density of states and calculation of energy bands. Moreover, various types of integration of reciprocal space are discussed. Chapter 5 presents different muffin-tin methods, in particular the LMTO method which includes linearization of the radial part of wave function, the ``head'' and ``tails'' of basis functions, and also some structure constants. The authors also introduce here the atomic sphere approximation (ASA) and make a comparison between the Korringa-Kohn-Rostoker method and the LMTO method. Chapter 6 describes in detail how the full-potential methodology can treat the non-spherical electron density and potentials expanded in MT-regions and interstitial region. The authors discuss how the RSPt solves the full-potential problem of a s…
Mathematics Subject Classification ID: 74-02
Mathematics Subject Classification ID: 74A25
Mathematics Subject Classification ID: 82D20
Mathematics Subject Classification ID: 82D35
zbMATH DE Number: 5782046
zbMATH Keywords: relativistic spin-polarized test
zbMATH Keywords: linear muffin-tin orbital method
zbMATH Keywords: chemical binding
zbMATH Keywords: magnetism
zbMATH Keywords: semiconductors
reviewed by: Ivan A. Parinov
describes a project that uses: LSMS
MaRDI profile type: Publication
full work available at URL: https://doi.org/10.1007/978-3-642-15144-6
OpenAlex ID: W1623179375
description: scientific article; zbMATH DE number 5782046