Related papers: Real-time dynamics with bead-Fourier path integral…

Classical Computational Fluid Dynamics (CFD) of long-time processes with strongly separated time scales is computationally extremely demanding if not impossible. Consequently, the state-of-the-art description of such systems is not capable…

We present Fiend - a simulation package for three-dimensional single-particle time-dependent Schr\"odinger equation for cylindrically symmetric systems. Fiend has been designed for the simulation of electron dynamics under inhomogeneus…

Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to…

Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-based framework that combines generative modeling of the…

We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…

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…

This study evaluates numerical discretization methods for the Single Particle Model (SPM) used in electrochemical modeling. The methods include the Finite Difference Method (FDM), spectral methods, Pad\'e approximation, and parabolic…

Presently, there is a steady state approach in Computational fluid dynamics (CFD) to obtain a steady solution directly from the steady state governing equations. Whereas, for obtaining a time-periodic flow solution, the present unsteady…

Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent work (Hirshberg et al., PNAS, 116, 21445 (2019)). In this work we extend PIMD techniques to study Green's…

In this work, we present an alternative methodology to solve the particle-fluid interaction in the resolved CFDEM coupling framework. This numerical approach consists of coupling a Discrete Element Method (DEM) with a Computational Fluid…

Based upon two overlapped, body-unfitted meshes, a type of unified-field monolithic fictitious domain-finite element method (UFMFD-FEM) is developed in this paper for moving interface problems of dynamic fluid-structure interactions (FSI)…

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…

We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…

Real-time fluid and aeroacoustic simulation on complex surfaces can have interactive applications - from globe-based weather visualizations to immersive computer games with physically accurate wind and sound. However, conventional…

With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…

We introduce a novel methodology that leverages the strength of Physics-Informed Neural Networks (PINNs) to address the counterdiabatic (CD) protocol in the optimization of quantum circuits comprised of systems with $N_{Q}$ qubits. The…

The coarse-grained molecular dynamics (MD) or Brownian dynamics (BD) simulation is a particle-based approach that has been applied to a wide range of biological problems that involve interactions with surrounding fluid molecules or the…

Path integrals are a central tool when it comes to describing quantum or thermal fluctuations of particles or fields. Their success dates back to Feynman who showed how to use them within the framework of quantum mechanics. Since then, path…

Among other improvements, the Martini 3 coarse-grained force field provides a more accurate description of the solvation of protein pockets and channels through the consistent use of various bead types and sizes. Here, we show that the…

We propose a new quantum dynamics method called the effective potential analytic continuation (EPAC) to calculate the real time quantum correlation functions at finite temperature. The method is based on the effective action formalism which…