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Title: Optimized Materials From First Principles Simulations: Are We There Yet?

Abstract

In the past thirty years, the use of scientific computing has become pervasive in all disciplines: collection and interpretation of most experimental data is carried out using computers, and physical models in computable form, with various degrees of complexity and sophistication, are utilized in all fields of science. However, full prediction of physical and chemical phenomena based on the basic laws of Nature, using computer simulations, is a revolution still in the making, and it involves some formidable theoretical and computational challenges. We illustrate the progress and successes obtained in recent years in predicting fundamental properties of materials in condensed phases and at the nanoscale, using ab-initio, quantum simulations. We also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment. Finally, we describe some applications, with focus on nanostructures and liquids, both at ambient and under extreme conditions.

Authors:
;
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
877863
Report Number(s):
UCRL-PROC-214602
Journal ID: ISSN 1742-6588; TRN: US0601648
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Conference
Resource Relation:
Journal Volume: 16; Conference: Presented at: SciDAC 2005, San Francisco, CA, United States, Jun 26 - Jun 30, 2005
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; COMPUTERS; FORECASTING; NANOSTRUCTURES; VALIDATION

Citation Formats

Galli, G, and Gygi, F. Optimized Materials From First Principles Simulations: Are We There Yet?. United States: N. p., 2005. Web. doi:10.1088/1742-6596/16/1/030.
Galli, G, & Gygi, F. Optimized Materials From First Principles Simulations: Are We There Yet?. United States. https://doi.org/10.1088/1742-6596/16/1/030
Galli, G, and Gygi, F. 2005. "Optimized Materials From First Principles Simulations: Are We There Yet?". United States. https://doi.org/10.1088/1742-6596/16/1/030. https://www.osti.gov/servlets/purl/877863.
@article{osti_877863,
title = {Optimized Materials From First Principles Simulations: Are We There Yet?},
author = {Galli, G and Gygi, F},
abstractNote = {In the past thirty years, the use of scientific computing has become pervasive in all disciplines: collection and interpretation of most experimental data is carried out using computers, and physical models in computable form, with various degrees of complexity and sophistication, are utilized in all fields of science. However, full prediction of physical and chemical phenomena based on the basic laws of Nature, using computer simulations, is a revolution still in the making, and it involves some formidable theoretical and computational challenges. We illustrate the progress and successes obtained in recent years in predicting fundamental properties of materials in condensed phases and at the nanoscale, using ab-initio, quantum simulations. We also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment. Finally, we describe some applications, with focus on nanostructures and liquids, both at ambient and under extreme conditions.},
doi = {10.1088/1742-6596/16/1/030},
url = {https://www.osti.gov/biblio/877863}, journal = {},
issn = {1742-6588},
number = ,
volume = 16,
place = {United States},
year = {Tue Jul 26 00:00:00 EDT 2005},
month = {Tue Jul 26 00:00:00 EDT 2005}
}

Conference:
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