Density functional theory : a practical introduction / David S. Sholl & Janice A. Steckel
Material type:
TextPublication details: USA : John Wiley & Sons, Inc, 2009Description: 238 pISBN: - 9780470373170 (hbk)
- 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
| Item type | Current library | Call number | Status | Date due | Barcode |
|---|---|---|---|---|---|
Books
|
UE-Central Library | 530.144 Sh74 (Browse shelf(Opens below)) | Available | T16847 | |
|
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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