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Questions Tagged with "density functional theory" (Page 2)

Explore solved questions tagged with "density functional theory" or help others by answering their unsolved questions related to "density functional theory".

Standard values for level of convergence

1 answer

Matter Modeling Asked 2 years ago

Are there properties that can only be calculated with a given set-up?

1 answer

Matter Modeling Asked 2 years ago

How is SIESTA and TranSIESTA different from plane wave DFT codes?

1 answer

Matter Modeling Asked 2 years ago

What ab initio methods are better suited to modelling disorder in materials?

3 answer

Matter Modeling Asked 2 years ago

Step-by-step proof of the First Hohenberg-Kohn Theorem in DFT

1 answer

Physics Asked 2 years ago by Vinícius Caetano

Magnitude of band gap on including higher Fourier components

1 answer

Physics Asked 2 years ago by AlphaBaal

Computer coding of Perdew Burke and Ernzerhof (PBE) method

0 answer

Physics Asked 2 years ago by Gihan

How big should a supercell be in phonon calculations?

3 answer

Matter Modeling Asked 2 years ago

What are some open-source all-electron DFT alternatives to Wien2K?

4 answer

Matter Modeling Asked 2 years ago

Real space projection vs reciprocal space projection in DFT calculations

1 answer

Matter Modeling Asked 2 years ago

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