Density functional theory : a practical introduction / David S. Sholl, Janice A. Steckel.

By: Contributor(s): Material type: TextPublication details: Hoboken, N.J. : Wiley, c2009.Description: xii, 238 p. : ill. ; 25 cmISBN:
  • 9780470373170 (cloth)
  • 0470373172 (cloth)
Subject(s): DDC classification:
  • 530.14/4 22
LOC classification:
  • QC20.7.D43 S55 2009
Other classification:
  • UL 2000
  • VE 5650
Online resources:
Contents:
What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations.
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.
Tags from this library: No tags from this library for this title. Log in to add tags.
Star ratings
    Average rating: 0.0 (0 votes)
Holdings
Item type Current library Call number Copy number Status Barcode
Book African Development Bank Library (AfDBL) General Stacks QC20 .7. D43S55 2009 (Browse shelf(Opens below)) 1 Available 3456

Includes bibliographical references and index.

What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations.

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.

There are no comments on this title.

to post a comment.