Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
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2026
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| author | Steinitz-Eliyahu, Rachel Cohen, Galit Vosco, Guy Gross, E. K. U. Requist, Ryan Refaely-Abramson, Sivan |
| author_facet | Steinitz-Eliyahu, Rachel Cohen, Galit Vosco, Guy Gross, E. K. U. Requist, Ryan Refaely-Abramson, Sivan |
| contents | Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF) formalism provides a rigorous framework for treating such effects beyond the adiabatic regime and has recently been adapted to density functional theory (DFT) in the harmonic limit. Building on these foundations, we previously introduced an EF-based perturbative scheme, the EF density-functional perturbation theory (EF-DFPT), that enables the computation of phonon-driven non-adiabatic (NA) corrections to Kohn-Sham (KS) electronic states, up to second order in nuclear displacements. Here, we present the first implementation and application of EF-DFPT to extended periodic materials, focusing on its impact on experimentally relevant observables. Using the pentacene molecular crystal and monolayer MoS2 as representative soft- and stiff-mode systems, respectively, we demonstrate how NA electron-phonon interactions modify the static dielectric response. We show that these modifications originate from the combined effect of NA phonon-dressed electronic wavefunctions and second-order NA energy renormalizations. The resulting behavior is strongly material dependent: NA effects are negligible in monolayer MoS2, whereas in pentacene they lead to pronounced long-range screening effects associated with soft vibrational modes and enhanced electron-phonon coupling. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_11094 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2 Steinitz-Eliyahu, Rachel Cohen, Galit Vosco, Guy Gross, E. K. U. Requist, Ryan Refaely-Abramson, Sivan Materials Science Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF) formalism provides a rigorous framework for treating such effects beyond the adiabatic regime and has recently been adapted to density functional theory (DFT) in the harmonic limit. Building on these foundations, we previously introduced an EF-based perturbative scheme, the EF density-functional perturbation theory (EF-DFPT), that enables the computation of phonon-driven non-adiabatic (NA) corrections to Kohn-Sham (KS) electronic states, up to second order in nuclear displacements. Here, we present the first implementation and application of EF-DFPT to extended periodic materials, focusing on its impact on experimentally relevant observables. Using the pentacene molecular crystal and monolayer MoS2 as representative soft- and stiff-mode systems, respectively, we demonstrate how NA electron-phonon interactions modify the static dielectric response. We show that these modifications originate from the combined effect of NA phonon-dressed electronic wavefunctions and second-order NA energy renormalizations. The resulting behavior is strongly material dependent: NA effects are negligible in monolayer MoS2, whereas in pentacene they lead to pronounced long-range screening effects associated with soft vibrational modes and enhanced electron-phonon coupling. |
| title | Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.11094 |