deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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using DFT+U during TDDFT #4728

Open Satinelamp opened 1 month ago

Satinelamp commented 1 month ago

Background

when running TDDFT, it might to useful DFT+U to describe the d electrons. but the current ABACUS doesn't support it.

Describe the solution you'd like

support DFT+U during TDDFT

Task list only for developers

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

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Notice Possible Changes of Core Modules (Reminder only for developers)

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Additional Context

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Task list for Issue attackers (only for developers)

WHUweiqingzhou commented 1 month ago

@dyzheng could you have a look?

Satinelamp commented 1 month ago

Here is the example and output log. tddft_dft_plus_u.tar.gz