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Title: First-Principles Simulations of Functional Materials for Energy Conversion

Abstract

Computational modeling has become a very effective approach in predicting properties of materials, and in designing functional materials with targeted structural, thermal, or optical properties. Many electronic structure methods have been developed, including density functional theory. Among them, DFT has been widely used in physics and materials science because it is computationally cheaper than other methods but still gives desired accuracy. It also provides a good starting point for higher levels of theory, such as many-body perturbation theory and quantum Monte Carlo. In parallel to these electronic structure method developments, a dramatic increase in computing capabilities over the last decade has enabled large-scale electronic structure calculations to address leading-edge materials science problems. In particular, with Theta at the Argonne Leadership Computing Facility (ALCF), our early science project investigated large-scale nanostructured ma- terials for energy conversion and storage using two open-source electronic structure codes Qbox (http://qboxcode.org) and WEST (http://west-code.org). Qbox is an ab-initio molecular dynamics code based on plane wave DFT, and WEST is a post-DFT code for excited state calculations within many-body perturbation theory.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1490828
Report Number(s):
ANL/ALCF/ESP-17/5
142200
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English

Citation Formats

Williams, Timothy J., Balakrishnan, Ramesh, Zheng, Huihuo, Knight, Christopher, Govoni, Marco, Galli, Giulia, and Gygi, Francois. First-Principles Simulations of Functional Materials for Energy Conversion. United States: N. p., 2017. Web. doi:10.2172/1490828.
Williams, Timothy J., Balakrishnan, Ramesh, Zheng, Huihuo, Knight, Christopher, Govoni, Marco, Galli, Giulia, & Gygi, Francois. First-Principles Simulations of Functional Materials for Energy Conversion. United States. https://doi.org/10.2172/1490828
Williams, Timothy J., Balakrishnan, Ramesh, Zheng, Huihuo, Knight, Christopher, Govoni, Marco, Galli, Giulia, and Gygi, Francois. 2017. "First-Principles Simulations of Functional Materials for Energy Conversion". United States. https://doi.org/10.2172/1490828. https://www.osti.gov/servlets/purl/1490828.
@article{osti_1490828,
title = {First-Principles Simulations of Functional Materials for Energy Conversion},
author = {Williams, Timothy J. and Balakrishnan, Ramesh and Zheng, Huihuo and Knight, Christopher and Govoni, Marco and Galli, Giulia and Gygi, Francois},
abstractNote = {Computational modeling has become a very effective approach in predicting properties of materials, and in designing functional materials with targeted structural, thermal, or optical properties. Many electronic structure methods have been developed, including density functional theory. Among them, DFT has been widely used in physics and materials science because it is computationally cheaper than other methods but still gives desired accuracy. It also provides a good starting point for higher levels of theory, such as many-body perturbation theory and quantum Monte Carlo. In parallel to these electronic structure method developments, a dramatic increase in computing capabilities over the last decade has enabled large-scale electronic structure calculations to address leading-edge materials science problems. In particular, with Theta at the Argonne Leadership Computing Facility (ALCF), our early science project investigated large-scale nanostructured ma- terials for energy conversion and storage using two open-source electronic structure codes Qbox (http://qboxcode.org) and WEST (http://west-code.org). Qbox is an ab-initio molecular dynamics code based on plane wave DFT, and WEST is a post-DFT code for excited state calculations within many-body perturbation theory.},
doi = {10.2172/1490828},
url = {https://www.osti.gov/biblio/1490828}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {9}
}