A Chemist's Guide to Density Functional Theory
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A Chemist's Guide to Density Functional Theory: An Introduction and Practical Guide to DFT Calculations

A Chemist's Guide to Density Functional Theory: An Introduction and Practical Guide to DFT Calculations


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About the Book

Density functional theory (DFT) has become a major technique in quantum chemical calculations. In particular its excellent "price/performance" ratio has resulted in a growing number of DFT applications in computational chemistry. The fact that modern DFT programs can be used as black box tools on PCs makes them attractive for users without a deep quantum theoretical background. However, the uncritical use of theoretical strategies easily produces misleading or even plainly wrong results. This text is dedicated to such users in the area of chemistry. It provides a detailed discussion of the merits and difficulties of DFT calculations and presents a section with explicit examples of the most important quantum chemical applications. Thus it serves two purposes as: an easy-to-read introduction into DFT and its philosphy; and a practical guide to DFT calculations.

Table of Contents:
Part A What is density functional theory?: the underlying idea; early attempts; Hohenberg-Kohn theorems; Kohn-Sham method; the quest for exchange/correlation functionals. Part B How do DFT programs work?: the basic machinery; numerical integration; basis sets; specialities. Part C Areas of application: accuracy and limitations; equilibrium geometries; harmonic frequencies; relative energies and reaction mechanisms; electrical and magnetic properties. Part D "Instructions for Use": a practical guide to DFT calculations; selected DFT programs and their input concepts; how to obtain Rho(r); geometry optimizations; frequency calculations; molecular properties; solvent effects. Part E Appendices: currently available DFT programs.


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Product Details
  • ISBN-13: 9783527299188
  • Publisher: Wiley-VCH Verlag GmbH
  • Publisher Imprint: Wiley-VCH Verlag GmbH
  • Height: 246 mm
  • Returnable: N
  • Weight: 700 gr
  • ISBN-10: 3527299181
  • Publisher Date: 09 Mar 2000
  • Binding: Hardback
  • Language: English
  • Sub Title: An Introduction and Practical Guide to DFT Calculations
  • Width: 174 mm


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