Lectures On Methods Of Electronic Structure Calculations - Proceedings Of The Miniworkshop On "Methods Of Electronic Structure Calculations" And Working Group On "Disordered Alloys"

Ole Krogh Andersen, V Kumar, Abhijit Mookerjee

• Publisher: World Scientific
• Year: 1995
• ISBN:
  9789814503778
• Topic: Physical Sciences
• Subtopic: Condensed Matter

Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

Table of contents

• CONTENTS
• PREFACE
• DENSITY FUNCTIONAL THEORY: MANY-BODY EFFECTS WITHOUT TEARS
• DIFFERENT APPROXIMATIONS WITHIN DENSITY FUNCTIONAL THEORY, THEIR ADVANTAGES AND LIMITATIONS.
• Exact Muffin-Tin Orbital Theory
• SOLVING ELECTRONIC STRUCTURE PROBLEMS WITH THE RECURSION METHOD
• REAL SPACE ELECTRONIC STRUCTURE CALCULATION USING THE RECURSION METHOD
• THE AUGMENTED SPACE AND ELECTRONIC STRUCTURE OF RANDOM BINARY ALLOYS
• KKR APPROACH TO RANDOM ALLOYS
• SELF-CONSISTENT GREEN'S FUNCTION METHOD FOR RANDOM ALLOYS AND THEIR SURFACES
• MAGNETISM AND COMPOSITIONAL ORDER IN TRANSITION METAL ALLOYS
• FIRST PRINCIPLES INVESTIGATION OF EPITAXIAL INTERFACES USING LMTO-SUPERCELL APPROACH
• AB-INITIO MOLECULAR-DYNAMICS: THE CAR-PARRINELLO METHOD
• ATOMIC AND ELECTRONIC STRUCTURE OF CLUSTERS FROM CAR-PARRINELLO METHOD
• CAR-PARRINELLO MD WITH VANDERBILT'S ULTRASOFT PSEUDOPOTENTIALS