Ultrafast Science / 2022 / Article / Fig 9

Review Article

Theoretical Insights into Ultrafast Dynamics in Quantum Materials

Figure 9

The evolution of atomic structure of 1T-TaS2 under various thermal and photoexcitation conditions. (a) RMSD of 1T-TaS2 under different ionic temperatures (), the results are obtained from Born-Oppenheimer molecular dynamics (BOMD) simulations. (b) Phase diagram under thermal activation. (c) Time evolution of RMSD under different laser intensities calculated from the nonadiabatic MD simulations. (d) Phase diagram under laser excitations.