Related papers: Tunneling-splittings from path-integral molecular …
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
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,…
Thermal equilibrium states of many-body Hamiltonians are essential for probing quantum chaos, finite-temperature phases of matter, and training quantum machine learning models, yet generating large collections of such states across…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
An approach for constructing a low-dissipation numerical method is described. The method is based on a combination of the operator-splitting method, Godunov method, and piecewise-parabolic method on the local stencil. Numerical method was…
We use a one-dimensional two layer model with a semi-permeable membrane to study the diffusion of a therapeutic drug delivered from a drug-eluting stent (DES). The rate of drug transfer from the stent coating to the arterial wall is…
Searching for reaction pathways describing rare events in large systems presents a long-standing challenge in chemistry and physics. Incorrectly computed reaction pathways result in the degeneracy of microscopic configurations and inability…
The numerical approximation of incompressible fluid-structure interaction problems with Lagrange multiplier is generally based on strongly coupled schemes. This delivers unconditional stability but at the expense of solving a…
We use path-integrals to derive a general expression for the semiclassical approximation to the partition function of a one-dimensional quantum-mechanical system. Our expression depends solely on ordinary integrals which involve the…
Improving the detailed understanding of the underlying properties and functions of biomolecules has recently attracted growing interest, enabled by the possibility of real-space imaging of single, intact macromolecules using Scanning…
We analyse biased ensembles of trajectories for a two-dimensional system of particles, evolving by Langevin dynamics in a channel geometry. This bias controls the degree of particle clustering. On biasing to large clustering, we observe a…
Path integrals have, over the years, proven to be an extremely versatile tool for simulating the dynamics of open quantum systems. The initial limitations of applicability of these methods in terms of the size of the system has steadily…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
Measurement of the velocity field in thermal-hydraulic experiments is of great importance for phenomena interpretation and code validation. Direct measurement employing Particle Image Velocimetry (PIV) is challenging in some multiphase…
New sampling algorithms based on simulating continuous-time stochastic processes called piece-wise deterministic Markov processes (PDMPs) have shown considerable promise. However, these methods can struggle to sample from multi-modal or…
We apply the Adaptive Multilevel Splitting method to the Ceq -> Cax transition of alanine dipeptide in vacuum. Some properties of the algorithm are numerically illustrated, such as the unbiasedness of the probability estimator and the…
By reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this fine-grained detail is essential for…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…