Computational Materials Science
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Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts… Expand A wide range of materials, like d-wave superconductors, graphene, and topological insulators, share a fundamental similarity… Expand Designing materials for targeted performance requirements as required in Integrated Computational Materials Engineering (ICME… Expand Part I. Some Basics: 1. Materials modelling and simulation 2. The random walk model 3. Simulation of finite systems Part II… Expand We present the Python Materials Genomics (pymatgen) library, a robust, open-source Python library for materials analysis. A key… Expand Introduction Computational materials science Methods in computational materials science Computers Molecular Dynamics Introduction… Expand An overview on methodology and leading-edge applications of atomistic computational materials science based on quantum mechanical… Expand INTRODUCTION AND FUNDAMENTALS. Modeling and Simulation in Materials Science. Fundamentals and Solution of Differential Equations… Expand Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7, Canada(February 1, 2008)A large-scale… Expand We present the results of a molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard… Expand