The journey from forensic to predictive materials science using density functional theory
Journal Article
·
· Modelling and Simulation in Materials Science and Engineering
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1399567
- Alternate ID(s):
- OSTI ID: 22802693
- Report Number(s):
- SAND--2017-8829J; 656330
- Journal Information:
- Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 7 Vol. 25; ISSN 0965-0393
- Publisher:
- IOP PublishingCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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