Path integral Monte Carlo calculation of electronic forces

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

Efficient Calculation of Energy Spectra Using Path Integrals ⋆

A newly developed method for systematically improving the convergence of path integrals for transition amplitudes, introduced in Phys. is here applied to the efficient calculation of energy spectra. We show how the derived hierarchies of effective actions lead to substantial speedup of the standard path integral Monte Carlo evaluation of energy levels. The general results and the ensuing increa...

Path Integral Monte Carlo Calculation of the Momentum Distribution of the Homogeneous Electron Gas at Finite Temperature

Path integral Monte Carlo (PIMC) simulations are used to calculate the momentum distribution of the homogeneous electron gas at finite temperature. This is done by calculating the off-diagonal elements of the real-space density matrix, represented in PIMC by open paths. It is demonstrated how the restricted path integral Monte Carlo methods can be extended in order to deal with open paths in fe...

Path-integral Monte Carlo calculation of the kinetic energy of condensed lithium

We report path-integral Monte Carlo calculations of the kinetic energy of condensed lithium for several temperatures in both the solid and liquid phases. The excess kinetic energy of lithium decreases from about 10.4% of the classical value at 300 K to 3.2% at 520 K indicating a very slow decay with temperature. A Wigner-Kirkwood perturbation treatment of quantum effects to order \ gives a sati...

The simulation of electronic absorption spectrum of a chromophore coupled to a condensed phase environment: Maximum entropy versus singular value decomposition approaches

We consider the problem of calculating the electronic absorption spectrum of a chromophore with intramolecular degrees of freedom coupled to a condensed phase environment. We approach this calculation in the framework of the imaginary-time path integral Monte Carlo techniques, and focus on the problem of the analytic continuation of the imaginary-time data to the real-time axis. Two alternative...