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Questions Tagged with "density functional theory"

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

1 answer

Matter Modeling Asked 1 year ago

Regarding oscillatory strength theoretical units to experimental ones

1 answer

Matter Modeling Asked 1 year ago

Computer coding of Perdew Burke and Ernzerhof (PBE) method

0 answer

Physics Asked 1 year ago

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

1 answer

Matter Modeling Asked 1 year ago by C. Alexander

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

1 answer

Matter Modeling Asked 1 year ago by KFC

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

1 answer

Matter Modeling Asked 1 year 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 1 year ago by LUPHYS

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

1 answer

Matter Modeling Asked 1 year ago

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

1 answer

Matter Modeling Asked 1 year 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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