000			01049nam a22001817a 4500
999			_c21685 _d21685
005			20220802153257.0
008			220802b ||||| |||| 00| 0 eng d
020			_a9780470373170 (hbk)
040			_cUE-CL
082			_a530.144 _bSh74
100			_aSholl, David S.
245			_aDensity functional theory : a practical introduction _c/ David S. Sholl & Janice A. Steckel
260			_aUSA : _bJohn Wiley & Sons, Inc, _c2009
300			_a238 p.
650			_aMathematical physics--Quantum chemistry--Density functionals
942			_cBK
505	0		_a1. 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