Density‐matrix propagation driven by semiclassical correlation

Density-Matrix Propagation Driven by Semiclassical Correlation

Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term in its equation of motion have so far impeded their application. These difficulties include the violation of fundamental physical principles such as energy co...

Semiclassical electron correlation in density-matrix time propagation.

Lack of memory (locality in time) is a major limitation of almost all present time-dependent density-functional approximations. By using semiclassical dynamics to compute correlation effects in the time propagation of the density matrix, we incorporate memory, including initial-state dependence, as well as changing occupation numbers, and predict more observables in strong-field applications.

Simplified Semiclassical Propagation Estimates

Semiclassical propagation of Wigner functions.

We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are discussed. The propagator of the Wigner function based on van Vleck's approximation replaces the Liouville propagator by a quantum spot with an oscillatory pattern...

Semiclassical Propagation of Wavepackets with Complex Trajectories

We derive a semiclassical approximation for the time evolution of an originally gaussian wave packet in terms of complex trajectories. We also consider additional approximations replacing the complex trajectories by real ones. These yield three different semiclassical formulae involving different real trajectories. One of these formulae is Heller’s thawed gaussian approximation. The other appro...