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

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

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...

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Bibliographic Details
Main Authors: Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana
Format: Article
Language:English
Published: Elsevier 2020-01-01
Series:SoftwareX
Subjects:
Kohn–Sham
Density Functional Theory
Electronic structure
Real-space
Matlab
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711019303966

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http://www.sciencedirect.com/science/article/pii/S2352711019303966

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