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Title: Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.

Abstract

Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semi-local approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize the results of our research efforts within the LDRD 200202 titled "Making density functional theory work for all materials" in addressing this issue. Our efforts are grouped into two research thrusts. In the first thrust, we develop an exchange-correlation functional (BSC functional) within the subsystem functional formalism. It enables us to capture bulk, surface, and confinement physics with a single, semi-local exchange-correlation functional in density functional theory calculations. We present the analytical properties of the BSC functional and demonstrate that the BSC functional is able to capture confinement physics more accurately than standard semi-local exchange-correlation functionals. The second research thrust focusses on developing a database for transition metal binary compounds. The database consists of materials properties (formation energies, ground-state energies, lattice constants, and elastic constants) of 26 transition metal elements and 89 transition metal alloys. It serves as a reference for benchmarking computational models (such asmore » lower-level modeling methods and exchange-correlation functionals). We expect that our database will significantly impact the materials science community. We conclude with a brief discussion on the future research directions and impact of our results.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1569522
Report Number(s):
SAND2019-11805
679869
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English

Citation Formats

Cangi, Attila, Sagredo, Francisca, Decolvenaere, Elizabeth, and Mattsson, Ann E. Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.. United States: N. p., 2019. Web. doi:10.2172/1569522.
Cangi, Attila, Sagredo, Francisca, Decolvenaere, Elizabeth, & Mattsson, Ann E. Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.. United States. doi:10.2172/1569522.
Cangi, Attila, Sagredo, Francisca, Decolvenaere, Elizabeth, and Mattsson, Ann E. Sun . "Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.". United States. doi:10.2172/1569522. https://www.osti.gov/servlets/purl/1569522.
@article{osti_1569522,
title = {Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.},
author = {Cangi, Attila and Sagredo, Francisca and Decolvenaere, Elizabeth and Mattsson, Ann E.},
abstractNote = {Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semi-local approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize the results of our research efforts within the LDRD 200202 titled "Making density functional theory work for all materials" in addressing this issue. Our efforts are grouped into two research thrusts. In the first thrust, we develop an exchange-correlation functional (BSC functional) within the subsystem functional formalism. It enables us to capture bulk, surface, and confinement physics with a single, semi-local exchange-correlation functional in density functional theory calculations. We present the analytical properties of the BSC functional and demonstrate that the BSC functional is able to capture confinement physics more accurately than standard semi-local exchange-correlation functionals. The second research thrust focusses on developing a database for transition metal binary compounds. The database consists of materials properties (formation energies, ground-state energies, lattice constants, and elastic constants) of 26 transition metal elements and 89 transition metal alloys. It serves as a reference for benchmarking computational models (such as lower-level modeling methods and exchange-correlation functionals). We expect that our database will significantly impact the materials science community. We conclude with a brief discussion on the future research directions and impact of our results.},
doi = {10.2172/1569522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}