Convergence of imaginary-time path integral results requires a substantial number of beads
(n) when quantum effects are significant. Traditional Trotter scaling approaches estimate the …

Free energy calculations are a crucial part of understanding chemical systems but are often
computationally expensive for all but the simplest of systems. Various enhanced sampling …

Superfluid helium has not only fascinated scientists for centuries but is also the ideal matrix
for the investigation of chemical systems under ultra-cold conditions in helium nanodroplet …

We extend the Langevin equation Path Integral Ground State (LePIGS), a ground state
quantum molecular dynamics method, to simulate flexible molecular systems and calculate …

We developed and studied the implementation of trial wavefunctions in the newly proposed
Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt …

We propose a Langevin equation path integral ground state (LePIGS) approach for the
calculation of ground state (zero temperature) properties of molecular systems. The …

We report the ground state chemical potential of parahydrogen clusters between N= 21–40
calculated using the Langevin equation Path Integral Ground State method. There has been …

Abstract Doped He N Rb 2 (3 Σ u+) systems, with N= 20 and 40, have been studied by
means of a path integral Monte Carlo method at two different temperatures T= 1 K and 2 K …

Clathrate hydrates, or cages comprised solely of water molecules, have long been
investigated as a clean storage facility for hydrogen molecules. A breakthrough occurred …

In this work, we provide an interface developed to link the Molecular Modelling toolkit
(MMTK) with OpenMM in order to take advantage of the fast evaluation techniques of …