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A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Predicting effective thermal conductivity by solving a Partial Differential Equation (PDE) defined on a high-resolution Representative Volume Element (RVE) is a computationally intensive task. In this paper, we tackle the task by proposing…
In order to get insight into the connection between the vibrational dynamics and the atomic level Green-Kubo stress correlation function in liquids we consider this connection in a model crystal instead. Of course, vibrational dynamics in…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
In this paper we introduce the energy efficiency as a new metric for evaluating both hardware platforms based on Graphic Processor Units (GPU), and algorithm optimisations at High Energy Physics (HEP) experiments. We develop a method to…
Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
The calculations of thermal conductivity requires to know anharmonic properties of the crystal. For this purpose a non-perturbative anharmonic theory is applied, which do not make use of the potential energy expansion over atomic…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
To assess how future progress in gravitational microlensing computation at high optical depth will rely on both hardware and software solutions, we compare a direct inverse ray-shooting code implemented on a graphics processing unit (GPU)…
Graphics Processing Units (GPUs) are employed for a numerical determination of the analytic structure of two-point correlation functions of Quantum Field Theories. These functions are represented through integrals in d-dimensional Euclidean…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…