Articlenpj computational materials2026
Nonequilibrium photocarrier and phonon dynamics from first principles: a unified treatment of carrier-carrier, carrier-phonon, and phonon-phonon scattering.
Article in npj computational materials, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We develop a first-principles many-body framework to describe photocarrier and phonon dynamics in semiconductors after ultrafast excitation. The method includes explicit ab initio light-matter coupling, collision integrals for carrier-carrier, carrier-phonon, and phonon-phonon scattering, time-dependent quasiparticle and phonon-frequency renormalizations, and light-induced coherent atomic motion. The equations of motion are solved in a maximally localized Wannier basis, ensuring gauge-consistent scattering integrals and allowing for dense momentum sampling, enabling direct comparison with pump-probe experiments. The framework is computationally efficient, scalable, and can be combined with constrained density-functional theory to study longer-time light-induced structural phase transitions. We demonstrate the method for MoS
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