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

By: Material type: TextTextPublication details: USA : John Wiley & Sons, Inc, 2009Description: 238 pISBN:
  • 9780470373170 (hbk)
Subject(s): DDC classification:
  • 530.144 Sh74
Contents:
1. What is density functional theory? 2. DFT calculations for simple solids 3. Nuts and bolts of DFT calculations 4. DFT calculations for surfaces of solids 5. DFT calculations of vibrational frequencies 6. Calculating rates of chemical processes using transition state theory 7. Equilibrium phase diagrams from AB initio thermodynamics 8. Electronic structure and magnetic properties 9. Ab initio molecular dynamics 10. Accuracy and methods beyond “standard” calculations
List(s) this item appears in: New Arrival Fy 2021-22 | Physics_Fy2021-22
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Item type Current library Call number Status Date due Barcode
Books Books UE-Central Library 530.144 Sh74 (Browse shelf(Opens below)) Available T16847
Books Books UE-Central Library 530.144 Sh74 (Browse shelf(Opens below)) Available T16848

1. What is density functional theory?
2. DFT calculations for simple solids
3. Nuts and bolts of DFT calculations
4. DFT calculations for surfaces of solids
5. DFT calculations of vibrational frequencies
6. Calculating rates of chemical processes using transition state theory
7. Equilibrium phase diagrams from AB initio thermodynamics
8. Electronic structure and magnetic properties
9. Ab initio molecular dynamics
10. Accuracy and methods beyond “standard” calculations

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