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Title: Ab Initio Polaron Wave Functions
In this work we demonstrate that accurate ground state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated with both the large and small polaron limits. We present a single general unitary transformation approach which encompasses an ab initio version of the Lee-Low-Pines theory at weak coupling and the coherent state Landau-Pekar framework at strong coupling while interpolating between these limits in general cases. We show that perturbation theory around these limits may be performed in a facile manner to assess the accuracy of the approach, as well as provide an independent route to the ab initio properties of polarons. We test these ideas on the case of LiF, where the electron-polaron is expected to be large and relatively weakly coupled, while the hole-polaron is expected to be a strongly coupled small polaron.  more » « less
Award ID(s):
2245592
PAR ID:
10581702
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
Physical Review B
Date Published:
Journal Name:
Physical Review B
Edition / Version:
1
Volume:
111
Issue:
5
ISSN:
2469-9969
Page Range / eLocation ID:
054304
Subject(s) / Keyword(s):
wave functions
Format(s):
Medium: X Size: 1MB Other: pdf A
Size(s):
1MB
Sponsoring Org:
National Science Foundation
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