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PHYS261 Autumn term 2008 page 1 PHYS261 Atomic Physics and Physical Optics Lectures Tuesday 22. October 2008 Thursday 24. October 2008 Topics: Many-electron.

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Presentation on theme: "PHYS261 Autumn term 2008 page 1 PHYS261 Atomic Physics and Physical Optics Lectures Tuesday 22. October 2008 Thursday 24. October 2008 Topics: Many-electron."— Presentation transcript:

1 PHYS261 Autumn term 2008 page 1 PHYS261 Atomic Physics and Physical Optics Lectures Tuesday 22. October 2008 Thursday 24. October 2008 Topics: Many-electron atoms Review of selfconsistent field Variational formulation Hartree-Fock equations Configuration mixing Density Functional Theories Herman – Skilmann program (Fortran) Comment: This is a preliminary collection of 2 lectures;

2 PHYS261 Autumn term 2008 page 2 Density of electric charge picture from PHYS264 The spheres of different «weight» represent radially changing density (included in the previous slide)

3 PHYS261 Autumn term 2008 page 3 we have reviewed all the parts discussed selfconsistent field Variational formulation Hartree-Fock equations We went through the notes collection (we shall put some clips of those pages here … )

4 PHYS261 Autumn term 2008 page 4 End of lecture 21.10.2008

5 PHYS261 Autumn term 2008 page 5

6 PHYS261 Autumn term 2008 page 6

7 PHYS261 Autumn term 2008 page 7 Explaining the mathematics of “Configuration Mixing”

8 PHYS261 Autumn term 2008 page 8

9 PHYS261 Autumn term 2008 page 9 Configuration Mixing Physical Interpretation

10 PHYS261 Autumn term 2008 page 10 Diagonalization; Finding Eigenvalues

11 PHYS261 Autumn term 2008 page 11 Diagonalization; Finding Eigenvalues Matlab or Octave (Linpack, lapack etc … DEMO: matrix eigenvalues in octave

12 PHYS261 Autumn term 2008 page 12 DFT Density Functional Theory Kohn 1964 Nobel Prize Chemistry 1998 Talk for chemists and Review of Modern physics article Visiting NIST spectra of atoms He I and Be II ( first spectrum neutral atom – I Second spectrum – ion – one electron missing ) DFT Density Functional Theory Kohn 1964 Nobel Prize Chemistry 1998 Talk for chemists and Review of Modern physics article Herman – Skillman program – Hartree model Calculation ofwavefunctions Plotting; applications

13 PHYS261 Autumn term 2008 page 13 End of lecture 23.10.2008 The following elements can be used for visualization of the many-electron atoms and configuration mixing

14 PHYS261 Autumn term 2008 page 14

15 PHYS261 Autumn term 2008 page 15

16 PHYS261 Autumn term 2008 page 16

17 PHYS261 Autumn term 2008 page 17 Torsdag 7. mars 2002

18 PHYS261 Autumn term 2008 page 18

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