Conceptual foundations of materials: a standard model for ground and excited state properties

245 Pages·2007·2.625 MB·English

by  Steven G. Louie and Marvin L. Cohen (Eds.)

Conceptual Foundations of Materials
A Standard Model for Ground- and
Excited-State Properties
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Series: Contemporary Concepts of Condensed Matter Science
Series Editors: E. Burstein, M.L. Cohen, D.L. Mills and P.J. Stiles
Conceptual Foundations of
Materials
A Standard Model for Ground- and
Excited-State Properties
Steven G. Louie and Marvin L. Cohen
Department of Physics
University of California
Berkeley, CA, USA
Amsterdam – Boston – Heidelberg – London – New York – Oxford
Paris – San Diego – San Francisco – Singapore – Sydney – Tokyo
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Elsevier
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CONTENTS
LIST OF CONTRIBUTORS vii
PREFACE ix
1. OVERVIEW: A STANDARD MODEL OF SOLIDS
M. L. Cohen 1
2. PREDICTING MATERIALS AND PROPERTIES: THEORY
OF THE GROUND AND EXCITED STATE
S. G. Louie 9
3. AB INITIO MOLECULAR DYNAMICS: DYNAMICS AND
THERMODYNAMIC PROPERTIES
R. Car 55
4. STRUCTURE AND ELECTRONIC PROPERTIES OF
COMPLEX MATERIALS: CLUSTERS, LIQUIDS AND
NANOCRYSTALS
J. R. Chelikowsky 97
5. QUANTUM ELECTROSTATICS OF INSULATORS:
POLARIZATION, WANNIER FUNCTIONS, AND
ELECTRIC FIELDS
D. Vanderbilt and R. Resta 139
6. ELECTRON TRANSPORT
P. B. Allen 165
AUTHOR INDEX 219
SUBJECT INDEX 229
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LIST OF CONTRIBUTORS
P. B. Allen DepartmentofPhysicsandAstronomy,StateUniversityof
New York, Stony Brook, NY 11794-3800, USA
R. Car Department of Chemistry, Princeton University,
Princeton, NJ 08544, USA
J. R. Chelikowsky Departments of Physics and Chemical Engineering, Insti-
tute for Computational Engineering and Sciences, Univer-
sity of Texas, Austin, TX 78712, USA
M. L. Cohen Department of Physics, University of California at
Berkeley and Materials Sciences Division, Lawrence
Berkeley National Laboratory, Berkeley, CA 94720, USA
S. G. Louie Department of Physics, University of California at
Berkeley and Materials Sciences Division, Lawrence
Berkeley National Laboratory, Berkeley, CA 94720, USA
R. Resta INFM-DEMOCRITOS National Simulation Center, Via
Beirut 4, I-34014 Trieste, Italy and Dipartimento di Fisica
Teorica, Universita` di Trieste, Strada Costiera 11, I-34014
Trieste, Italy
D. Vanderbilt Department of Physics and Astronomy, Rutgers
University, Piscataway, NJ 08854-8019, USA
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PREFACE
Thefundamentalinteractionsofimportance incondensedmatter aretheCoulomb
attraction between the electrons and the nuclei and the Coulomb repulsion among
the electrons and among the nuclei. The effects of many electrons under these
interactions, obeying the laws of quantum mechanics, ultimately determine all the
observed phenomenaandpropertiesofcondensedmattersystems. Thus,electronic
structuretheoryhasplayedacentralroleinourunderstandingofatoms,molecules,
andsolidssincethedawnofquantummechanics.Electronicstructuretheoryisnow
a pillar of condensed matter science and is perhaps the largest theoretical sub-area
in condensed matter physics.
The goal of this volume in the series on ‘‘Conceptual Foundations of Material
Properties: A Standard Model for Ground- and Excited-state Properties’’ is to
present the fundamentals of electronic structure theory that are central to the un-
derstanding and prediction of materials phenomena and properties. The emphasis
willbeonfoundationsandconcepts.Thechaptersaredesignedtoofferabroadand
comprehensive perspective of the field. They cover the basic aspects of modern
electronic structure approaches and highlight their applications to the structural
(ground state,vibrational,dynamicandthermodynamic,etc.)andelectronic(spec-
troscopic,dielectric,magnetic,transport,etc.)propertiesofrealmaterialsincluding
solids, clusters, liquids, and nanostructure materials. This framework also forms a
basis for studies of emergent properties arising from low-energy electron correla-
tions and interactions such as the quantum Hall effects, superconductivity, and
other cooperative phenomena.
Although some of the basics and models for solids were developed in the early
partofthelastcenturybyfiguressuchasBloch,Pauli,FermiandSlater,thefieldof
electronicstructuretheorywentthroughaphenomenalgrowthduringthepasttwo
decades, leading to new concepts, understandings and predictive capabilities for
determining the ground- and excited-state properties of real, complex materials
from first principles. For example, theory can now be used to predict the existence
and properties of materials not previously realized in nature or in the laboratory.
Computer experiments can be performed to examine the behavior of individual
atomsinaparticularprocess,toanalyzetheimportanceofdifferentmechanisms,or
just to see what happens if one varies the interactions and parameters in the sim-
ulation. Also, with ab initio calculations, one can determine from first principles
important interaction parameters which are needed in model studies of complex
processesorhighlycorrelatedsystems.Eachtimeanewmaterialoranovelformof
a material is discovered, electronic structure theory inevitably plays a fundamental
role in unraveling its properties.
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