Excitation energy calculations with (nearly) exact Kohn-Sham potentials – Evert Jan Baerends

TIMESTAMPS
00:00 Introduction of Evert Jan Baerends
02:23 Large errors in LDA/GGA orbital energies
04:16 Reason for large errors in LDA/GGA orbital energies
10:00 Why is LDA/GGA potential so upshifted?
12:11 Step behaviour of the response potential
13:10 Exact expression for the response potential
14:58 LDA/GGA response potential: no steps!
16:00 Gaspar-Kohn-Sham (DFT)
16:43 Slater's comments on exchange potential
17:38 Very good orbital & ionization energies from Slater (EG) vs LDA/GGA compared to exact KS
19:54 LDA response potential is (way) too repulsive
21:28 How to model the response potential?
22:31 Approximation via GLLB response potential
23:51 Build up correct potential: B-GLLB-VWN
26:22 Good orbital energies: Very important in anions
29:18 The meaning of KS orbital energies
30:10 Wrong: HOMO-LUMO gap in KS DFT is too low ('band gap' problem)
33:03 HF, DFA and exact KS LUMO orbital energies
34:37 Summary: Proper KS pot. important for virtual orbital spectrum
36:31 GGA(PW91) transbutadiene spectrum
37:59 TDDFT and B-GLLB-VWN (transbutadiene spectrum)
39:48 B-GLLB-VWN + asymptotic correction (transbutadiene spectrum)
41:20 B-GLLB-VWN + asymptotic correction compared to CC
42:35 transbutadiene excitations: best theoretical results
43:00 Excitation energies Pyrimidine
44:10 Acetone: Orbital energy differences and excitation energies w. 'exact' KS potential model vs. GGA vs. TDHF
50:00 References
51:11 Questions


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