SPARC: Simulation Package for Ab-initio Real-space Calculations

SPARC: Simulation Package for Ab-initio Real-space Calculations

We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn–Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both static and dynamic settings. It is straightforward...

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Bibliographic Details
Main Authors: Qimen Xu, Abhiraj Sharma, Benjamin Comer, Hua Huang, Edmond Chow, Andrew J. Medford, John E. Pask, Phanish Suryanarayana
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:SoftwareX
Subjects:
Kohn–Sham
Density functional theory
Electronic structure
Real-space
Finite-differences
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711021000546

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http://www.sciencedirect.com/science/article/pii/S2352711021000546

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