Northwestern University

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

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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