2 - WIEN 2k

More documents

Recommendations

Info

Few words about Special Theory of RelativityLightComposed of photons (no mass)Speed of light = constantMatterComposed of atoms (mass)v = f(mass)Atomic units:ħ = m e = e = 1Speed ofmattermassc ≈ 137 aumass = f(v)
Few words about Special Theory of RelativityLightComposed of photons (no mass)Speed of light = constantMatterComposed of atoms (mass)v = f(mass)Atomic units:ħ = m e = e = 1Speed ofmattermassc ≈ 137 aumass = f(v)Lorentz Factor (measure of the relativistic effects)γ =1−1⎛⎜⎝vc⎞⎟⎠2≥ 1Relativistic mass: M = γm (m: rest mass)Momentum: p = γmv = MvTotal energy: E 2 = p 2 c 2 + m 2 c 4E = γmc 2 = Mc 2
Page 1 and 2: 18 th WIEN2k WorkshopPennState Univ
Page 3: Few words about Special Theory of R
Page 7 and 8: Relativistic effects+Ze1) The mass-
Page 9 and 10: Relativistic effects+Ze1) The mass-
Page 11 and 12: One electron radial Schrödinger eq
Page 13 and 14: One electron radial Schrödinger eq
Page 15 and 16: Dirac Hamiltonian: a brief descript
Page 17 and 18: Dirac equation: H D and Ψ are 4-di
Page 19 and 20: Dirac equation in a spherical poten
Page 25 and 26: Implementation in WIEN2kAtomic sphe
Page 27 and 28: Implementation in WIEN2k: core elec
Page 29 and 30: Implementation in WIEN2k: valence e
Page 31 and 32: Implementation in WIEN2k: valence e
Page 33 and 34: Controlling spin-orbit coupling in
Page 35 and 36: Relativistic effects in the solid:
Page 37 and 38: (1) Relativistic orbital contractio
Page 39 and 40: (1) Relativistic orbital contractio
Page 41 and 42: (2) Spin-Orbit splitting of p state
Page 47 and 48: (3) Orbital expansion: Au(d) states
Page 49 and 50: (3) Orbital expansion: Au(d) states
Page 51 and 52: Relativistic effects on the Au ener
Page 53 and 54: Ag - Au: the differences (DOS & opt
Page 55 and 56:
SOC in magnetic systemsSOC couples
Page 57 and 58:
18 th WIEN2k WorkshopPennState Univ
Page 59 and 60:
Pauli Hamiltonian for magnetic syst
Page 61 and 62:
Pauli Hamiltonian for magnetic syst
Page 63 and 64:
Non-collinear magnetismDirection of
Page 65 and 66:
Non-magnetic calculationNo magnetiz
Page 67 and 68:
Magnetism and WIEN2kSpin-polarized
Page 69 and 70:
Non-collinear magnetismFor non-coll
Page 71 and 72:
WienNCM: Usage1. Generate the atomi
show all

2 - WIEN 2k

Create successful ePaper yourself

Delete template?

Save as template?