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- W4313305541 abstract "We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic displacements. Our approach allows for structural relaxation of excited states to be achieved through a single iteration. As results, one obtains not only energy and wavefunction of the thus modified, i.e. self-trapped, exciton, but also the mechanism of relaxation in terms of atomic displacements in the respective phonon eigenmodes. We demonstrate and evaluate our formalism with the example of the three molecules CO, H$_{2}$O, and NH$_{3}$." @default.
- W4313305541 created "2023-01-06" @default.
- W4313305541 creator A5053264793 @default.
- W4313305541 creator A5074642572 @default.
- W4313305541 date "2022-12-27" @default.
- W4313305541 modified "2023-09-23" @default.
- W4313305541 title "Novel Approach to Structural Relaxation of Materials in Optically Excited States" @default.
- W4313305541 doi "https://doi.org/10.48550/arxiv.2212.13645" @default.
- W4313305541 hasPublicationYear "2022" @default.
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