Extending the random phase approximation with renormalized ...

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Pros and cons in RPA The RPA correlation is combined with exact exchange and the (first order) self-interaction error vanishes Solves the CO puzzle. Correct order of adsorption energies on Pt(111) Good description of strong static correlation
Pros and cons in RPA The RPA correlation is combined with exact exchange and the (first order) self-interaction error vanishes Solves the CO puzzle. Correct order of adsorption energies on Pt(111) Good description of strong static correlation RPA suffers from large self-correlation errors - the correlation energy of a H atom is -0.6 eV The atomization energies of small molecules are slightly worse than PBE – always underbinds The cohesive energies of solids are worse than PBE
Page 1 and 2: Beyond the Random Phase Approximati
Page 3 and 4: Correlation energy from ACDFT The e
Page 5 and 6: Correlation energy from ACDFT The e
Page 7 and 8: RPA Correlation energy RPA gives an
Page 9: Cohesive energies of solids PBE: ME
Page 13 and 14: Beyond RPA It should be possible to
Page 15 and 16: Homogeneous Electron Gas If we make
Page 17 and 18: ALDA The procedure can be generaliz
Page 19 and 20: Instead we take =[ rALDA f Hx Spin
Page 21 and 22: ALDA The rALDA kernel has been impl
Page 23 and 24: Numbers are in kcal/mol = 43 meV rA
Page 25 and 26: ALDA - solids The two-point density
Page 27 and 28: ALDA - Static Correlation Dissociat
Page 29: Summary and Outlook Compared to RPA

Extending the random phase approximation with renormalized ...

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