Extending the random phase approximation with renormalized ...

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RPA Correlation energy Neglecting the exchange-correlation kernel gives the Random Phase Approximation (RPA) E c=∫ 0 ∞ d ω 2 π Tr [ln [1−χ0 (i ω)v]+v χ 0 (i ω)] The expression is implemented in GPAW using a plane wave representation for the response function Very easy to use... from gpaw.xc.rpa_correlation_energy import RPACorrelation rpa = RPACorrelation(txt='rpa.txt') E_c = rpa.get_rpa_correlation_energy(ecut=300) … but significantly more time-consuming than standard KS calculations
RPA Correlation energy RPA gives an accurate description of van der Waals interactions Graphene on metal surfaces [T. Olsen and K. S. Thygesen, PRB 87 075111 (2013)]
Page 1 and 2: Beyond the Random Phase Approximati
Page 3 and 4: Correlation energy from ACDFT The e
Page 5: Correlation energy from ACDFT The e
Page 9 and 10: Cohesive energies of solids PBE: ME
Page 11 and 12: Pros and cons in RPA The RPA correl
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

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