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Journal Article

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory

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Ziesche,  Paul
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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1605.08643.pdf
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Citation

Hummel, F., Grueneis, A., Kresse, G., & Ziesche, P. (2019). Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory. Journal of Chemical Theory and Computation, 15(5), 3223-3236. doi:10.1021/acs.jctc.8b01247.


Cite as: https://hdl.handle.net/21.11116/0000-0003-FC46-3
Abstract
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms that would otherwise cancel Pauli exclusion principle violating (EPV) contributions. The uncanceled EPV contributions also manifest themselves in form of an unphysical negative pair density of spin parallel electrons close to electron-electron coalescence. We follow considerations of many-body perturbation theory to propose an exchange correction that corrects the largest set of EPV contributions, while having the lowest possible computational complexity. The proposed method exchanges adjacent particle/hole pairs in the RPA diagrams, considerably improving the pair density of spin-parallel electrons close to coalescence in the uniform electron gas (UEG). The accuracy of the correlation energy is comparable to other variants of second-order screened exchange (SOSEX) corrections although it is slightly more accurate for the spin-polarized UEG. Its computational complexity scales as O(N-5) or O(N-4) in orbital space or real space, respectively. Its memory requirement scales as O(N-2).