Related papers: Path Integral Molecular Dynamics for Exact Quantum…
A number of properties of systems in a nonequilibrium steady state (NESS) are investigated by a generalization of the Onsager-Machlup (OM) path integral approach for systems in an equilibrium state (ES). A thermodynamics formally identical…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
The accurate modelling of structural dynamics is crucial across numerous engineering applications, such as Structural Health Monitoring (SHM), seismic analysis, and vibration control. Often, these models originate from physics-based…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
Work statistics characterizes important features of a non-equilibrium thermodynamic process. But the calculation of the work statistics in an arbitrary non-equilibrium process is usually a cumbersome task. In this work, we study the work…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian, bead coordinates. The curvilinear coordinates are used…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
Many-body correlations characterizing the Constrained Molecular Dynamics (CoMD)are analyzed in the case of finite and zero range effective microscopic interactions. The study begins by analyzing the case of infinite nuclear matter at zero…
In many situations, one can approximate the behavior of a quantum system, i.e. a wave function subject to a partial differential equation, by effective classical equations which are ordinary differential equations. A general method and…
Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such a case, it can be interesting to focus only on a few degrees of freedom and to model…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
An open quantum system refers to a system that is further coupled to a bath system consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is typically modeled by an infinite number of harmonic…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…