Description
The random phase approximation (RPA) is an increasingly popular method to calculate the correlation energy in electronic structure calculations. Its successrests 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 [https://doi.org/10.1103/PhysRevMaterials.1.060803]. Concerning the RPAs 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 [https://doi.org/10.1103/PhysRevLett.118.106403]. We used a Greens 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 RPAs applicability in VASP significantly. For example, we developed a new method to benchmark DFT functionals based on RPA molecular dynamics (MD) [https://doi.org/10.1103/PhysRevLett.119.145501].| Period | 5 Apr 2018 |
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| Event title | From Electrons to Phase Transitions 2018: A ViCoM Conference |
| Event type | Conference |
| Location | Vienna, AustriaShow on map |