The LMTO Method
The LMTO Method
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DOI：
10.1007/978-3-642-81844-8
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发表时间：
1984
期刊：
影响因子：
--
通讯作者：
H. Skriver
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文献类型：
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作者：
H. Skriver
现在被称为线性方法的能带结构计算的简化是由Ole K.安徒生差不多十年前。从那时起，这些想法被该领域的几位工作人员采用，并被翻译成计算机程序，生成几乎任何材料的能带结构。结果，计算机的运行时间被大量缩短。原始提案背后的强烈动机之一是希望给予传统方法一个即使是非专业人士也能理解的物理意义内容。不幸的是，这方面的线性方法似乎已经不太赞赏，大多数工作者都满足于使用后者作为有效的计算方案。本书旨在对一种特殊的线性方法，线性松饼-锡轨道（LMTO）方法给出合理完整的描述，而不忽视该技术的物理内容。它也意味着作为一个指南，非专业人士谁想要执行自己的能带结构计算，例如，解释实验结果。为此目的，书中包含一套计算机程序，允许用户通过LMTO方法进行全面的自洽能带结构计算。此外，它还包含一个自洽的势能参数列表，例如，可以用来产生金属元素的能带。
The simplifications of band-structure calculations which are now referred to as linear methods were introduced by Ole K. Andersen almost ten years ago. Since then these ideas have been taken up by several workers in the field and translated into computer programmes that generate the band structure of almost any material. As a result, running times on computers have been cut by orders of magnitude. One of the strong motivations behind the original proposal was a desire to give the conventional methods'a physically meaningful content which could be understood even by the non-specialist. Unfortunately, this aspect of lin ear methods seems to have been less well appreciated, and most workers are content to use the latter as efficient computational schemes. The present book is intended to give a reasonably complete description of one particular linear method, the Linear Muffin-Tin Orbital (LMTO) method, without losing sight of the physical content of the technique. It is also meant as a guide to the non-specialist who wants to perform band-structure calculations of his own, for example, to interpret experimental results. For this purpose the book contains a set of computer programmes which allow the user to perform full-scale self-consistent band-structure calculations by means of the LMTO method. In addition, it contains a listing of self-con sistent potential parameters which, for instance, may be used to generate the energy bands of metallic elements.