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

Journal Article · · SoftwareX
 [1];  [1];  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)

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.

Research Organization:
Georgia Institute of Technology, Atlanta, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
Grant/Contract Number:
SC0019410
OSTI ID:
1600840
Alternate ID(s):
OSTI ID: 1617446
Journal Information:
SoftwareX, Vol. 11, Issue C; ISSN 2352-7110
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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