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Title: M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

Abstract

We present M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules as well as extended systems such as crystals, surfaces, and nanowires. M-SPARC provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT, with the potential to significantly accelerate the rate of advancements in the field. It also provides a convenient avenue for the accurate first principles study of small to moderate sized systems.

Authors:
; ;
Publication Date:
Research Org.:
Georgia Institute of Technology, Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1600840
Alternate Identifier(s):
OSTI ID: 1617446
Grant/Contract Number:  
SC0019410
Resource Type:
Published Article
Journal Name:
SoftwareX
Additional Journal Information:
Journal Name: SoftwareX Journal Volume: 11 Journal Issue: C; Journal ID: ISSN 2352-7110
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; Kohn–Sham; Density Functional Theory; Electronic structure; Real-space; Matlab

Citation Formats

Xu, Qimen, Sharma, Abhiraj, and Suryanarayana, Phanish. M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. United States: N. p., 2020. Web. https://doi.org/10.1016/j.softx.2020.100423.
Xu, Qimen, Sharma, Abhiraj, & Suryanarayana, Phanish. M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. United States. https://doi.org/10.1016/j.softx.2020.100423
Xu, Qimen, Sharma, Abhiraj, and Suryanarayana, Phanish. Wed . "M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations". United States. https://doi.org/10.1016/j.softx.2020.100423.
@article{osti_1600840,
title = {M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations},
author = {Xu, Qimen and Sharma, Abhiraj and Suryanarayana, Phanish},
abstractNote = {We present M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules as well as extended systems such as crystals, surfaces, and nanowires. M-SPARC provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT, with the potential to significantly accelerate the rate of advancements in the field. It also provides a convenient avenue for the accurate first principles study of small to moderate sized systems.},
doi = {10.1016/j.softx.2020.100423},
journal = {SoftwareX},
number = C,
volume = 11,
place = {United States},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.softx.2020.100423

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