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Questions Tagged with "density functional theory" (Page 4)

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

Calculation of elastic constants - when do we need to account for Poisson?

2 answer

Physics Asked 3 years ago by Michael Brunsteiner

Deep Neural Networks: Are they able to provide insights for the many-electron problem or DFT?

1 answer

Matter Modeling Asked 3 years ago

Temperature effect on elastic constant using VASP

1 answer

Matter Modeling Asked 3 years ago by Niraja moharana

Can we consider SOC in FM materials using QE?

2 answer

Matter Modeling Asked 3 years ago by Atom

Which quantum chemistry approximation to use?

1 answer

Chemistry Asked 3 years ago by Alex I

What methods are available for excited state calculations in solids?

2 answer

Matter Modeling Asked 3 years ago by ProfM

Energy dependence in density functional theory

1 answer

Physics Asked 3 years ago

How to set vacuum space for slabs?

1 answer

Matter Modeling Asked 3 years ago by Barix

Promising functionals for transition metal chemistry

0 answer

Matter Modeling Asked 4 years ago by Andrew Rosen

How to choose Pseudopotential for DFT calculation in Quantum Espresso?

1 answer

Physics Asked 4 years ago by Ujjawal Modanwal

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