M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
- 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
Similar Records
Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
SPARC: Simulation Package for Ab-initio Real-space Calculations
Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature
Journal Article
·
2023
· SoftwareX
·
OSTI ID:1988159
+1 more
SPARC: Simulation Package for Ab-initio Real-space Calculations
Journal Article
·
2021
· SoftwareX
·
OSTI ID:1786853
+5 more
Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature
Journal Article
·
2022
· Journal of Chemical Physics
·
OSTI ID:1867400
+2 more