Fermi's golden rule, which describes the transition rates between two electronic levels under external stimulations, is used ubiquitously in different fields of physics. The original Fermi's golden rule was derived from perturbative time-dependent Schrödinger's equation without the direct contribution by decoherence effect. However, as a result of recent developments in quantum computing and ultrafast carrier dynamics, decoherence has become a prominent topic in fundamental research. Here, by using nonadiabatic molecular dynamics, which goes beyond the time-dependent Schrödinger's equation by introducing decoherence, we study the effect of decoherence on Fermi's golden rule for the fixed basis and the adiabatic basis, respectively. We find that when the decoherence time becomes short, there is a significant deviation from Fermi's golden rule for both bases. By using monolayer ${\mathrm{WS}}_2$ as an example, we investigate the decoherence effect in the carrier transitions induced by the electron-phonon coupling with first-principles method.

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• Carrier dynamics
• Transport phenomena
• Transition metals
• First-principles calculations
• Molecular dynamics