Home Newsletter
News Books
Welcome to FreeScience.info Language/Lingua

Books 3054
· Book News
· Most clicked
· Least clicked

Search for a Book
Add a new Book

Developing the MTO Formalism

Author: O. K. Andersen, T. Saha-Dasgupta, R. W. Tank, C. Arcangeli, O. J
Url: http://arxiv.org/abs/cond-mat/9907064
Format: Ps, Pdf
Year: 1999
Category: Solid State Physics
Pages: 85
Clicks: 49

We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital (NMTO) method without increasing the size of the basis set and without complicating the formalism. On the contrary, downfolding is now more efficient and the formalism is simpler and closer to that of screened multiple-scattering theory. The NMTO method allows one to solve the single-electron Schroedinger equation for a MT-potential -in which the MT-wells may overlap- using basis sets which are arbitrarily minimal. The substantial increase in accuracy over the LMTO-ASA method is achieved by substitution of the energy-dependent partial waves by so-called kinked partial waves, which have tails attached to them, and by using these kinked partial waves at N 1 arbitrary energies to construct the set of NMTOs. For N=1 and the two energies chosen infinitesimally close, the NMTOs are simply the 3rd-generation LMTOs. Increasing N, widens the energy window, inside which accurate results are obtained, and increases the range of the orbitals, but it does not increase the size of the basis set and therefore does not change the number of bands obtained. The price for reducing the size of the basis set through downfolding, is a reduction in the number of bands accounted for and -unless N is increased- a narrowing of the energy window inside which these bands are accurate. A method for obtaining orthonormal NMTO sets is given and several applications are presented.

Similar Books
Introduction to Solid-State Physics
Introduction to electronic structure calculations
Struttura della materia
Solid State Physics
Solid State Physics
Introduction to Modern Solid State Physics
Solid State II
Solid State Physics: Problems and No Solutions
Applications de la Mecanique Quantique
Why holes are not like electrons
Solid State Theory
Solid State Theory
Modern Computational Methods in Solids
An introduction to the tight binding approximation---implementation by diagonalisation
Vibrational Thermodynamics of Materials
Methods of Electronic structure theory
Lecture Series in Electronic Structure Theory
Solid State Theory
Lecture Notes on Condensed Matter Physics
Solid State II
Numerical Methods in Quantum Mechanics
Solid State Theory
Solid State II
Lecture Notes for Solid State Physics
Optical Prop erties of Solids
Lecture Notes on Condensed Matter Physics

Home |  Authors | About | Contact Us |  Email 
 Copyright © 2002-2013 FreeScience.info. 

Best viewed with Mozilla 1.X 1024x768
free scientific books