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Filtering by: Keyword Big data Keyword Density functional theory Subject Computational chemistry Subject Materials Science

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1. High Throughput Computational Materials Discovery

Description:: The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially energetic stability, from first principles with density functional theory (DFT). However, DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially in high...
Keyword:: High throughput, Inorganic compounds, Big data, Density functional theory, Materials discovery, and Machine learning
Subject:: Materials Science, Condensed matter physics, and Computational chemistry
Creator:: Griesemer, Sean Darius
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 05/31/2023
Date Created:: 2023-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:16606 and etdadmin_upload_986816