Related papers: Real-time dynamics with bead-Fourier path integral…
The simulation of atmospheric flows by means of traditional discretization methods remains computationally intensive, hindering the achievement of high forecasting accuracy in short time frames. In this paper, we apply three reduced order…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
Since many decades, there is a general perception in literature that the Fourier methods are not suitable for the analysis of nonlinear and nonstationary data. In this paper, we propose a Fourier Decomposition Method (FDM) and demonstrate…
In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…
The inverse design of photonic integrated circuits (PICs) presents distinctive computational challenges, including their large memory requirements. Advancements in the two-photon polymerization (2PP) fabrication process introduce additional…
This paper presents a Fourier integral pseudospectral (FIPS) method for a general class of nonlinear, periodic optimal control (OC) problems with equality and/or inequality constraints and sufficiently smooth solutions. In this scheme, the…
This article proposes a novel high-performance computing approach for the prediction of the temperature field in powder bed fusion (PBF) additive manufacturing processes. In contrast to many existing approaches to part-scale simulations,…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
Integration-by-parts (IBP) identities and differential equations are the primary modern tools for the evaluation of high-order Feynman integrals. They are commonly derived and implemented in the momentum-space representation. We provide a…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
We show that the computational effort for the numerical solution of fermionic quantum systems, occurring e.g., in quantum chemistry, solid state physics, field theory in principle grows with less than the square of the particle number for…
This paper introduces BFEMP, a new approach for monolithically coupling the Material Point Method (MPM) with the Finite Element Method (FEM) through barrier energy-based particle-mesh frictional contact using a variational time-stepping…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
The resolution of Brownian motion in simulations of micro-particle suspensions can be crucial to reproducing the correct dynamics of individual particles, as well as providing an accurate characterisation of suspension properties. Including…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
Understanding the quasi-static fracture formation and evolution is essential for assessing the mechanical properties and structural load-bearing capacity of materials. Peridynamics (PD) provides an effective computational method to depict…
To realize efficient computational fluid dynamics (CFD) prediction of two-phase flow, a multi-scale framework was proposed in this paper by applying a physics-guided data-driven approach. Instrumental to this framework, Feature Similarity…
This paper presents Carleman-Fourier linearization for analyzing nonlinear real dynamical systems with periodic vector fields. Using Fourier basis functions, this novel framework transforms such dynamical systems into equivalent…