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Questions Tagged with "density functional theory"

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

Why are single excitations ignored in the MP2 component of double hybrid functional calculations?

1 answer

Matter Modeling Asked 2 years ago

Regarding oscillatory strength theoretical units to experimental ones

1 answer

Matter Modeling Asked 2 years ago

Computer coding of Perdew Burke and Ernzerhof (PBE) method

0 answer

Physics Asked 2 years ago

Is there an anisotropy factor (g factor) for TDDFT absorption and circular dichroism calculations?

1 answer

Matter Modeling Asked 2 years ago by C. Alexander

Can we "invert" Density Functional Theory through sufficiently accurate experiment?

1 answer

Matter Modeling Asked 2 years ago by KFC

How do you calculate the "true" chemical potential in classical density functional theory?

1 answer

Matter Modeling Asked 2 years ago

Converging the potential of a dilute binary alloy system using the Coherent Potential Approximation. What troubleshooting options could I take?

1 answer

Matter Modeling Asked 2 years ago by LUPHYS

The Hund's J - Why can this be quantified?

1 answer

Matter Modeling Asked 2 years ago

Is there any software that can generate the electronic DOS of GaAs?

1 answer

Matter Modeling Asked 2 years ago

What is the role of a chemist in computational chemistry?

4 answer

Matter Modeling Asked 2 years ago by Georgios Karaiskakis

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