Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.
Hedin, New method for calculating the one-particle green’s function with application to the electron-gas problem, Phys
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A Luttinger-Ward analysis of the slave-rotor formalism is developed to compute Green's functions and thermodynamic properties in the U(1) spin liquid phase of the Hubbard model beyond mean-field.
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Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.
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Spin liquid phase in the Hubbard model: Luttinger-Ward analysis of the slave-rotor formalism
A Luttinger-Ward analysis of the slave-rotor formalism is developed to compute Green's functions and thermodynamic properties in the U(1) spin liquid phase of the Hubbard model beyond mean-field.