AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP

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Solving the Kohn-Sham equations I Choice of a basis set Plane waves and related basis functions Plane waves (Linearized) augmented plane waves - (L)APW’s (Linearized) muffin-tin orbitals - (L)MTO’s Projector augmented waves -PAW’s Localized orbitals Atomic orbitals - LCAO’s Gaussian orbitals Mixed basis sets Discrete variable representations J. HAFNER, AB-INITIO MATERIALS SIMULATIONS Page 16
Basis sets I Localized orbitals Well localized orbitals allow, at least in principle, linear scaling of DFT calculations with the system size. Loss of accuracy for strong localization Basis depends on ionic positions Pulay corrections have to be added to the Hellmann-Feynman forces Basis-set completness and superposition errors are difficult to control For Gaussians: many integrals appearing in the DFT functional can be done analytically J. HAFNER, AB-INITIO MATERIALS SIMULATIONS Page 17
Page 1 and 2: AB-INITIO SIMULATIONS IN MATERIALS
Page 3 and 4: Overview II DFT methods - an overvi
Page 5 and 6: ¦ ¦ ¡ ¨ ¡ © ¥ ¡ ¨ ¥ ¡
Page 7 and 8: ¦ ¨ Born-Oppenheimer
Page 9 and 10: ¦ ! ! ! ! ! ! ! ! ! q1 q1 1 """φ
Page 11 and 12: Post Hartree-Fock methods Express w
Page 13 and 14: ¦T Total-energy fu
Page 15: 2 ©Exc ( 43 r(
Page 19 and 20: Pseudopotentials I Slow convergence
Page 21 and 22: Pseudopotentials III Modern pseudop
Page 23 and 24: Pseudopotentials vs. all-electron m
Page 25 and 26: ¦ Solving the Kohn-Sham equations
Page 27 and 28: Ionic structure and dynamics I Stat

AB-INITIO SIMULATIONS IN MATERIALS SCIENCE - VASP

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