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Remaining problems in the Homogeneous Electron Gas
Graham Spink and Richard Needs, TCM, University of Cambridge
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Homogeneous Electron Gas
Electrons move in uniform, positive background potential: Used in Local Density Approximation in DFT: Only one independent parameter, rs, the “typical” distance between electrons. ζ is the spin polarization.
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Pair Correlation Function
(Qian PRB 73, )
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Pair Correlation Function
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Structure Factor Gori-Giorgi, Sacchetti and Bachelet, PRB 61, 7353
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Momentum Density Gori-Giorgi and Ziesche, PRB 66,
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Effective Mass in 2D Tan et al., Phys. Rev. Lett. 94,
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“New” Techniques Backflow
López Ríos et al., submitted to Phys. Rev. E; Zong et al., Phys. Rev. E ; Holtzmann et al., Phys. Rev. E ; Kwon et al., Phys. Rev. B Three-body Jastrow terms Larger System sizes Ortiz et al., Phys. Rev. Lett., Different treatment of finite-size effects Chiesa et al., submitted to Phys. Rev. Lett.
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Results for PCF VMC, 162 electrons, rs=3.0, ζ=0.0
PCF (anti-parallel spins)
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Results for Momentum Density(1)
VMC, 162 electrons, rs=3.0, ζ=0.0
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Results for Momentum Density(2)
VMC, 162 electrons, rs=3.0, ζ=0.0
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Next Steps Investigate larger systems, timesteps etc with backflow, three-body terms etc Study rs=0.5, 1, 2, 3, 5, 10, 20, 30, 40; ζ=0,1. Consider fitting procedures and infinite size extrapolation methods. Compare with existing studies …and hopefully answer questions posed above!
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Results for PCF VMC, 162 electrons, rs=3.0, ζ=0.0
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