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A visual programming language uses pictorial tools such as diagrams to represent its structural units and control stream. It is useful for enhancing understanding, maintenance, verification, testing, and parallelism. This paper proposes a…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
In this paper, we propose the Templet -- a runtime system for actor programming of high performance computing in C++. We provide a compact source code of the runtime system, which uses standard library of C++11 only. We demonstrate how it…
Domain specific languages have successfully been used in a variety of fields to cleanly express scientific problems as well as to simplify implementation and performance opti- mization on different computer architectures. Although a large…
We develop a general methodology for the inclusion of variable surface tension into a Volume-of-Fluid based Navier-Stokes solver. This new numerical model provides a robust and accurate method for computing the surface gradients directly by…
We propose a quantum algorithm to solve systems of nonlinear differential equations. Using a quantum feature map encoding, we define functions as expectation values of parametrized quantum circuits. We use automatic differentiation to…
In this study, a smoothed particle hydrodynamics (SPH) model that applies a segment-based boundary treatment is used to simulate natural convection. In a natural convection simulated using an SPH model, the wall boundary treatment is a…
The use of deep learning methods for modeling fluid flow has drawn a lot of attention in the past few years. In situations where conventional numerical approaches can be computationally expensive, these techniques have shown promise in…
We present a direct numerical simulation method for investigating the dynamics of dispersed particles in a compressible solvent fluid. The validity of the simulation is examined by calculating the velocity relaxation of an impulsively…
We introduce a new method of solution for the convective heat transfer under forced laminar flow that is confined by two parallel plates with a distance of 2a or by a circular tube with a radius of a. The advection-conduction equation is…
This paper presents an artificial intelligence algorithm that can be used to derive formulas from various scientific disciplines called automatic derivation machine. First, the formula is abstractly expressed as a multiway tree model, and…
We propose a method for automatically generating abstract transformers for static analysis by abstract interpretation. The method focuses on linear constraints on programs operating on rational, real or floating-point variables and…
This paper develops methodology for local sensitivity analysis based on directional derivatives associated with spatial processes. Formal gradient analysis for spatial processes was elaborated in previous papers, focusing on distribution…
In this paper, we introduce a technique to enhance the computational efficiency of solution algorithms for high-dimensional discrete simulation-based optimization problems. The technique is based on innovative adaptive partitioning…
A key ingredient to achieving intelligent behavior is physical understanding that equips robots with the ability to reason about the effects of their actions in a dynamic environment. Several methods have been proposed to learn dynamics…
En este trabajo se presenta una propuesta para realizar Diferenciaci\'on Autom\'atica Anidada utilizando cualquier biblioteca de Diferenciaci\'on Autom\'atica que permita sobrecarga de operadores. Para calcular las derivadas anidadas en una…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
Engineering simulations using boundary-value partial differential equations often implicitly assume that the uncertainty in the location of the boundary has a negligible impact on the output of the simulation. In this work, we develop a…
The cost of combustion simulations is often dominated by the evaluation of net production rates of chemical species and mixture thermodynamics (thermochemistry). Execution on computing accelerators (XPUs) like graphic processing units…
In the present study, a discrete forcing Immersed Boundary Method (IBM) is proposed for the numerical simulation of high-speed flow problems including heat exchange. The flow field is governed by the compressible Navier-Stokes equations,…