The journey from forensic to predictive materials science using density functional theory

doi:10.1088/1361-651X/aa8846

Title: The journey from forensic to predictive materials science using density functional theory

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Abstract

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

Authors:

Schultz, Peter A. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: 2017-09-12

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1399567

Report Number(s):: SAND-2017-8829J
Journal ID: ISSN 0965-0393; 656330

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Volume: 25; Journal Issue: 7; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Schultz, Peter A. The journey from forensic to predictive materials science using density functional theory.  United States: N. p., 2017. 
        Web.  doi:10.1088/1361-651X/aa8846.

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                    Schultz, Peter A. The journey from forensic to predictive materials science using density functional theory.  United States.  doi:10.1088/1361-651X/aa8846.

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                    Schultz, Peter A. Tue .  
        "The journey from forensic to predictive materials science using density functional theory".  United States.  doi:10.1088/1361-651X/aa8846.  https://www.osti.gov/servlets/purl/1399567.

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@article{osti_1399567,

  title        = {The journey from forensic to predictive materials science using density functional theory},

  author       = {Schultz, Peter A.},

  abstractNote = {Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.},

  doi          = {10.1088/1361-651X/aa8846},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 7,

  volume       = 25,

  place        = {United States},

  year         = {2017},

  month        = {9}

}

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DOI: 10.1088/1361-651X/aa8846

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