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Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
Honghui Shang, Christian Carbogno, Patrick Rinke +1
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The…
Towards efficient orbital-dependent density functionals for weak and strong correlation
Igor Ying Zhang, Patrick Rinke, John P. Perdew +1
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently develop…
Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids
Christian Carbogno, Rampi Ramprasad, Matthias Scheffler
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Wave-function inspired density functional applied to the H/H challenge
Igor Ying Zhang, Patrick Rinke, Matthias Scheffler
We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional -- BGE2 -- which terminates the BGE expansion at the second-order, but…