Finite-Temperature Correlation Functions Obtained from Combined Real- and Imaginary-Time Propagation of Variational Thawed Gaussian Wavepackets
Jens Aage Poulsen, Gunnar Nyman
We apply the so-called variational Gaussian wavepacket approximation (VGA) for conducting both real- and imaginary-time dynamics to calculate thermal correlation functions. By considering strongly anharmonic systems, such as a quartic potential and a double-well potential at high and low temperatures, it is shown that this method is partially able to account for tunneling. This is contrary to other popular many-body methods, such as ring polymer molecular dynamics and the classical Wigner method, which fail in this respect. It is a historical peculiarity that no one has considered the VGA method for representing both the Boltzmann operator and the real-time propagation. This method should be well suited for molecular systems containing many atoms.
Entropy•May 10, 2024•1 citation