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Density functional theory : (Record no. 24692)

MARC details
000 -LEADER
fixed length control field	04922cam a2200361 a 4500
003 - CONTROL NUMBER IDENTIFIER
control field	CUTN
005 - DATE AND TIME OF LATEST TRANSACTION
control field	20180412132849.0
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field	080902s2009 njua b 001 0 eng
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number	9780470373170
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number	9780470373170 (cloth)
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number	0470373172 (cloth)
041 ## - LANGUAGE CODE
Language	English
082 00 - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number	530.144
Edition number	22
Item number	SHO
084 ## - OTHER CLASSIFICATION NUMBER
Classification number	UL 2000
Source of number	rvk
084 ## - OTHER CLASSIFICATION NUMBER
Classification number	VE 5650
Source of number	rvk
100 1# - MAIN ENTRY--PERSONAL NAME
Personal name	Sholl, David S.
245 10 - TITLE STATEMENT
Title	Density functional theory :
Remainder of title	a practical introduction /
Statement of responsibility, etc	David S. Sholl, Janice A. Steckel.
260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT)
Place of publication, distribution, etc	Hoboken, N.J. :
Name of publisher, distributor, etc	Wiley,
Date of publication, distribution, etc	c2009.
300 ## - PHYSICAL DESCRIPTION
Extent	xii, 238 p. :
Other physical details	ill. ;
Dimensions	25 cm.
500 ## - GENERAL NOTE
General note	This resource provides a brief, readable introduction to the key concepts and practical applications of density functional theory (DFT), at a level suitable for individuals from a variety of scientific backgrounds whom have never performed DFT calculations before. It includes numerous exercises and worked examples for self study, as well as lists of references to more detailed sources for the topics covered. The text is especially well-suited for students and researchers who want to use DFT in their work, but who do not require extensive knowledge of theory and mathematical details.
505 0# - FORMATTED CONTENTS NOTE
Contents	Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrodinger Equation. 1.4 Density Functional Theory - From Wavefunctions to Electron Density. 1.5 The Exchange-Correlation Functional. 1.6 The Quantum Chemistry Tourist. 1.7 What Can't DFT Do?. 1.8 Density Functional Theory in Other Fields. 1.9 How To Approach This Book (Revisited). Chapter 2: DFT Calculations for Simple Solids. 2.1 Periodic Structures, Supercells, and Lattice Parameters. 2.2 Face Centered Cubic Materials. 2.3 Hexagonal Close Packed Materials. 2.4 Crystal Structure Prediction. 2.5 Phase Transformations. Chapter 3: Nuts and Bolts of DFT Calculations. 3.1 Reciprocal Space and k-points. 3.2 Energy Cutoffs. 3.3 Numerical Optimization. 3.4 DFT Total Energies - An Iterative Optimization Problem. 3.5 Geometry Optimization. Chapter 4: DFT Calculations for Surfaces of Solids. 4.1 Why Surfaces Are Important. 4.2 Periodic Boundary Conditions and Slab Models. 4.3 Choosing k-points for Surface Calculations. 4.4 Classification of Surfaces by Miller Indices. 4.5 Surface Relaxation. 4.6 Calculation of Surface Energies. 4.7 Symmetric and Asymmetric Slab Models. 4.8 Surface Reconstruction. 4.9 Adsorbates on Surfaces. 4.10 Effects of Surface Coverage. Chapter 5: DFT Calculations of Vibrational Frequencies. 5.1 Isolated Molecules. 5.2 Vibrations of Collections of Atoms. 5.3 Molecules on Surfaces. 5.4 Zero Point Energies. 5.5 Phonons and Delocalized Modes. Chapter 6: Calculating Rates of Chemical Processes Using Transition State Theory. 6.1 A One-Dimensional Example. 6.2 Multi-dimensional Transition State Theory. 6.3 Finding Transition States. 6.4 Finding the Right Transition State. 6.5 Connecting Individual Rates to Overall Dynamics. 6.6 Quantum Effects and Other Complications. Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. Chapter 8: Electronic Structure and Magnetic Properties. 8.1 Electronic Density of States. 8.2 Local DOS and Atomic Charges. 8.3 Magnetism. Chapter 9: Ab Initio Molecular Dynamics. 9.1 Classical Molecular Dynamics. 9.2 Ab Initio Molecular Dynamics. 9.3 Applications of Ab Initio Molecular Dynamics. Chapter 10: Accuracy and Methods Beyond "Standard" Calculations. 10.1 How Accurate Are DFT Calculations? 10.2 Choosing A Functional. 10.3 Examples of Physical Accuracy. 10.4 DFT+X Methods for Improved Treatment of Electron Correlations. 10.5 Large System Sizes With Linear Scaling Methods and Classical Forcefields. 10.6 Conclusion.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element	Density functionals.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element	Mathematical physics.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element	Quantum chemistry.
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name	Steckel, Janice A.
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Source of classification or shelving scheme	Dewey Decimal Classification
Koha item type	General Books
520 8# - SUMMARY, ETC.
Summary, etc	This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they've learned.
856 41 - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier	<a href="http://www.loc.gov/catdir/toc/ecip0827/2008038603.html">http://www.loc.gov/catdir/toc/ecip0827/2008038603.html</a>
856 41 - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier	<a href="http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&doc_number=017557515&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&doc_number=017557515&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</a>
504 ## - BIBLIOGRAPHY, ETC. NOTE
Bibliography, etc	Includes bibliographical references and index.
856 41 - ELECTRONIC LOCATION AND ACCESS
Materials specified	Table of contents only
856 41 - ELECTRONIC LOCATION AND ACCESS
Materials specified	Table of contents
906 ## - LOCAL DATA ELEMENT F, LDF (RLIN)
a	7
b	cbc
c	orignew
d	1
e	ecip
f	20
g	y-gencatlg

Holdings
Withdrawn status	Lost status	Source of classification or shelving scheme	Damaged status	Not for loan	Collection code	Home library	Location	Shelving location	Date of Cataloging	Total Checkouts	Full call number	Barcode	Checked out	Date last seen	Date checked out	Price effective from	Koha item type	Public note
		Dewey Decimal Classification			Non-fiction	CUTN Central Library	CUTN Central Library	Sciences	12/04/2018	1	530.144 SHO	31114	20/05/2020	20/05/2020	20/05/2020	12/04/2018	General Books	Transferred to Dr.P.Ravindran