KSSOLV Toolbox

KSSOLV Toolbox

First principles, intuitively

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KSSOLV Toolbox helps you accelerate first-principles research through intuitive GUI and streamlined workflows.
KSSOLV Toolbox gallery image
KSSOLV Toolbox gallery image
KSSOLV Toolbox gallery image
Free
Launch tags:Education•Science•Data Visualization
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Liu Yang
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KSSOLV Toolbox: a visual, workflow-oriented tool for first-principles simulation KSSOLV is a MATLAB toolbox for performing Kohn–Sham density functional theory (DFT) calculations using a plane-wave basis. It supports ground-state energy and electron density calculations for molecules and solids, geometry optimization, and k-point sampling for band-structure analysis. KSSOLV is designed for ease of use and for prototyping new algorithms, with an object-oriented structure and readable MATLAB code. Users are welcome to register, try it out, and contribute feedback or improvements.