Related papers: Accelerated molecular dynamics force evaluation on…
Brownian particles placed sequentially in contact with distinct thermal reservoirs and subjected to external driving forces are promising candidates for the construction of reliable thermal engines. In this contribution, we address the role…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
We have developed a hybrid code GMEC: Gyro-kinetic Magnetohydrodynamics (MHD) Energetic-particle Code that can numerically simulate energetic particle-driven Alfv\'en eigenmodes and energetic particle transport in tokamak plasmas. In order…
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.…
The tree code for the approximate evaluation of gravitational forces is extended and substantially accelerated by including mutual cell-cell interactions. These are computed by a Taylor series in Cartesian coordinates and in a completely…
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
We have developed a gravity solver based on combining the well developed Particle-Mesh (PM) method and TREE methods. It is designed for and has been implemented on parallel computer architectures. The new code can deal with tens of millions…
We present generalized Green-Kubo expressions for thermal transport coefficients $\mu$ in non-conservative fluid-type systems, of the generic form, $\mu$ $= \mu_\infty$ $+\int^\infty_0 dt V^{-1} \av{I_\epsilon \exp(t {\cal L}) I}_0$ where…
Viscosity calculation from equilibrium molecular dynamics (MD) simulations relies on the traditional Green-Kubo (GK) framework, which integrates the stress autocorrelation function (SACF) over time. While the formalism is exact in the…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
The existing kinetic theory of gases is based on an analytical approach that becomes intractable for all but the simplest molecules. Here we propose a simple numerical scheme to compute the transport properties of molecular gases in the…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
We study the macroscopic profiles of temperature and angular momentum in the stationary state of chains of rotors under a thermo-mechanical forcing applied at the boundaries. These profiles are solutions of a system of diffusive partial…
Recent years have witnessed an increased interest in recovering dynamical laws of complex systems in a largely data-driven fashion under meaningful hypotheses. In this work, we propose a scalable and numerically robust method for this task,…
The main performance bottleneck of gravitational N-body codes is the force calculation between two particles. We have succeeded in speeding up this pair-wise force calculation by factors between two and ten, depending on the code and the…
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
Graphics Processing Units (GPUs) have become an integral part of High-Performance Computing to achieve an Exascale performance. The main goal of application developers of GPU is to tune their code extensively to obtain optimal performance,…