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SURFACE PROPERTIES

C.G. GRAY, K.E. GUBBINS, and C.G. JOSLIN

in Theory of Molecular Fluids: Volume 2: Applications

Published in print:
2011
Published Online:
January 2012
ISBN:
9780198556213
eISBN:
9780191729041
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198556213.003.0008
Subject:
Physics, Condensed Matter Physics / Materials

In this chapter the molecular theory of surface properties and of the properties of inhomogeneous fluids is described. Distribution functions and molecular order parameters that give the molecular ... More


Essential Density Functional Theory

Mike Finnis

in Interatomic Forces in Condensed Matter

Published in print:
2003
Published Online:
January 2010
ISBN:
9780198509776
eISBN:
9780191709180
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198509776.003.0002
Subject:
Physics, Atomic, Laser, and Optical Physics

Starting with an explanation of what functionals and functional derivatives are, this chapter develops the basic functional calculus needed to understand density functional theory (DFT). DFT for ... More


Interatomic Forces in Condensed Matter

Mike Finnis

Published in print:
2003
Published Online:
January 2010
ISBN:
9780198509776
eISBN:
9780191709180
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198509776.001.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some ... More


Time-Dependent Density-Functional Theory: Concepts and Applications

Carsten A. Ullrich

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.001.0001
Subject:
Physics, Condensed Matter Physics / Materials

Time-dependent density-functional theory (TDDFT) is a quantum mechanical framework which describes the dynamics of interacting electronic many-body systems formally exactly and in a computationally ... More


Review of ground-state density-functional theory

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0002
Subject:
Physics, Condensed Matter Physics / Materials

This chapter presents a self-contained review of ground-state density-functional theory. The first section discusses the formal framework of static density-functional theory, including the ... More


Time-dependent current-DFT

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses time-dependent current-density-functional theory (TDCDFT). It first asks under what circumstances one should choose the current density as basic variable, instead of the ... More


Computational Chemistry

Wai-Kee Li, Gong-Du Zhou, and Thomas Chung Wai Mak

in Advanced Structural Inorganic Chemistry

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199216949
eISBN:
9780191711992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199216949.003.0005
Subject:
Physics, Crystallography

This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by ... More


Quantum mechanics in semiconductor nanostructures

Thomas Ihn

in Semiconductor Nanostructures: Quantum states and electronic transport

Published in print:
2009
Published Online:
February 2010
ISBN:
9780199534425
eISBN:
9780191715297
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199534425.003.0008
Subject:
Physics, Condensed Matter Physics / Materials

This chapter derives the general effective mass many-particle hamiltonian for semiconductor nanostructures, including the effects of ionized dopants and other localized charges; the effect of gate ... More


Density Functional Theory

Olle Eriksson, Anders Bergman, Lars Bergqvist, and Johan Hellsvik

in Atomistic Spin Dynamics: Foundations and Applications

Published in print:
2017
Published Online:
May 2017
ISBN:
9780198788669
eISBN:
9780191830747
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198788669.003.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

Density functional theory (DFT) has established itself as a very capable platform for modelling from first principles electronic, optical, mechanical and structural properties of materials. Starting ... More


Ab Initio Methods

Anthony J. Stone

in The Theory of Intermolecular Forces

Published in print:
2013
Published Online:
May 2013
ISBN:
9780199672394
eISBN:
9780191751417
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199672394.003.0005
Subject:
Physics, Atomic, Laser, and Optical Physics

The calculation of molecular properties ab initio-—that is, from Schrödinger's equation, without using empirical information—is essential for turning the formulae of the basic theory into numerical ... More


Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals

Wai-Yim Ching and Paul Rulis

Published in print:
2012
Published Online:
September 2012
ISBN:
9780199575800
eISBN:
9780191740992
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199575800.001.0001
Subject:
Physics, Condensed Matter Physics / Materials

The aim of this book is to broadly introduce a robust method for electronic structure calculation that is particularly well suited for application to large complex systems. This method, called the ... More


Electronic Structure Methods in Materials Theory

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals

Published in print:
2012
Published Online:
September 2012
ISBN:
9780199575800
eISBN:
9780191740992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199575800.003.0001
Subject:
Physics, Condensed Matter Physics / Materials

This introductory chapter gives an overall view of the realm of density functional theory based electronic structure calculations and their impact on complex materials research. There are already ... More


Extended systems

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0012
Subject:
Physics, Condensed Matter Physics / Materials

This chapter deals with the electron dynamics in extended systems; more precisely, three-dimensional periodic solids. It begins with a brief review of electronic band-structure theory, explaining the ... More


Quantum mechanics II–many body systems

Joseph F. Boudreau and Eric S. Swanson

in Applied Computational Physics

Published in print:
2017
Published Online:
February 2018
ISBN:
9780198708636
eISBN:
9780191858598
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198708636.003.0023
Subject:
Physics, Theoretical, Computational, and Statistical Physics

Chapter 23 develops formalism relevant to atomic and molecular electronic structure. A review of the product Ansatz, the Slater determinant, and atomic configurations is followed by applications to ... More


Applications to atomic and molecular systems

Carsten A. Ullrich

in Time-Dependent Density-Functional Theory: Concepts and Applications

Published in print:
2011
Published Online:
December 2013
ISBN:
9780199563029
eISBN:
9780191775130
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199563029.003.0009
Subject:
Physics, Condensed Matter Physics / Materials

This chapter contains an overview of applications of time-dependent density-functional theory (TDDFT) for excitation energies in atoms and molecules. The first section begins with a discussion of the ... More


First-principles approaches

Veljko Zlatić and René Monnier

in Modern Theory of Thermoelectricity

Published in print:
2014
Published Online:
June 2014
ISBN:
9780198705413
eISBN:
9780191774430
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198705413.003.0015
Subject:
Physics, Condensed Matter Physics / Materials

This chapter presents a compact introduction to density functional theory (DFT) and the standard approximations used in practical applications (local density and generalized gradient approximations, ... More


Strongly Correlated Systems

J. B. Ketterson

in The Physics of Solids

Published in print:
2016
Published Online:
December 2016
ISBN:
9780198742906
eISBN:
9780191821523
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198742906.003.0045
Subject:
Physics, Condensed Matter Physics / Materials

This chapter examines strongly correlated systems. The discussions of the quantum mechanics of electrons in solids up to this point have largely involved properties that can be treated within the ... More


Atomistic Spin Dynamics: Foundations and Applications

Olle Eriksson, Anders Bergman, Lars Bergqvist, and Johan Hellsvik

Published in print:
2017
Published Online:
May 2017
ISBN:
9780198788669
eISBN:
9780191830747
Item type:
book
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198788669.001.0001
Subject:
Physics, Atomic, Laser, and Optical Physics

The purpose of this book is to provide a theoretical foundation and an understanding of atomistic spin-dynamics, and to give examples of where the atomistic Landau-Lifshitz-Gilbert equation can and ... More


Quantum Chemistry Calculations

Robert N. Compton and Michael A. Duncan

in Laser Experiments for Chemistry and Physics

Published in print:
2015
Published Online:
December 2015
ISBN:
9780198742975
eISBN:
9780191816932
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198742975.003.0015
Subject:
Physics, Atomic, Laser, and Optical Physics

Lasers are employed in this book to obtain many molecular properties, from IR and Raman vibrational frequencies, to molecular energy levels, to optical rotary dispersion values. This chapter ... More


Ferromagnetism and Antiferromagnetism

J. B. Ketterson

in The Physics of Solids

Published in print:
2016
Published Online:
December 2016
ISBN:
9780198742906
eISBN:
9780191821523
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198742906.003.0026
Subject:
Physics, Condensed Matter Physics / Materials

The vast majority of materials are either paramagnetic or diamagnetic, and have no magnetic moment in the absence of an external magnetic field. However, a small set of materials can have a ... More


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