No fancy statistical objects here, we go back to the computation of one of the most basic and
fundamental quantities in the statistical mechanics of fluids, namely the pair distribution …

Most material properties of great physical interest are directly related to nuclear dynamics,
eg, the ionic thermal conductivity, Raman/IR vibrational spectra, inelastic x-ray, and neutron …

Graphene is impermeable to gases, but introducing subnanometer pores can allow for
selective gas separation. Because graphene is only one atom thick, tunneling can play an …

Langevin dynamics coupled to a quantum thermal bath (QTB) allows for the inclusion of
vibrational quantum effects in molecular dynamics simulations at virtually no additional …

Derived from phase space expressions of the quantum Liouville theorem, equilibrium
continuity dynamics is a category of trajectory-based phase space dynamics methods, which …

Quantum time correlation functions (TCFs) involving two states are important for describing
nonadiabatic dynamical processes such as charge transfer (CT). Based on a previous single …

We introduce a scheme for approximating quantum time correlation functions numerically
within the Feynman path integral formulation. Starting with the symmetrized version of the …

A new method, here called thermal Gaussian molecular dynamics (TGMD), for simulating
the dynamics of quantum many-body systems has recently been introduced [I. Georgescu …

We recently introduced an iterative method to compute quantum time correlation functions
[Bonella et al., J. Chem. Phys 133 (16), 164105 (2010)]. There, the thermal part of the …

to compute the dynamic structure factor of liquid neon. So far the method had been tested
only on model systems. By comparing our results for neon with experiments and previous …