Calculating forces in the random phase approximation in solids

Benjamin Ramberger, Georg Kresse

The random phase approximation (RPA) is an increasingly popular method to calculate the correlation energy in electronic structure calculations. Its success
rests upon the fact that this intrinsically non-local method is capable of capturing long range correlation effects for a wide range of compounds. For example, we recently observed that RPA adsorption energies for benzene on metal surfaces are in excellent agreement with experiments []. Concerning the RPA’s application to extended systems, we achieved a major advancement by developing an efficient method for calculating first derivatives of the RPA correlation energy w.r.t. atomic positions []. We used a Green’s function approach and established a connection between the G 0 W 0 and the RPA, revealing the possibility to generalize the scheme to other perturbative methods. Our RPA-forces implementation within the projector augmented wave method enhances the RPA’s applicability in VASP significantly. For example, we developed a new method to benchmark DFT functionals based on RPA molecular dynamics (MD) [].

Computational Materials Physics
Publication date
Austrian Fields of Science 2012
Solid state physics, Condensed matter, Quantum mechanics, Theoretical physics
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