Franco Bonafé

icon indicating a website link http://francobonafe.weebly.com icon indicating an email [email protected]

icon company Max-Planck-Gesellschaft icon location Hamburg Germany icon location PhD in computational chemisttry, Postdoc at MPSD (Hamburg)

Results 4 issues of Franco Bonafé

Atomic energies output for time propagation

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Small PR to add an output (atom-resolved energy in real time), that was requested from a user.

Draft: Real time bond currents

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Implementation of bond currents following equation B3 in 10.1103/PhysRevB.94.075118 - [ ] check spin-polarized case and correct factor - [ ] print "onsite atomic" currents - [ ] documentation -...

Enable xtb for MPI-parallel real-time TD-DFTB

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Test app/dftb+/timeprop/benzene_laser_gfn2/ was giving NaNs when running with MPI, but test benzene_kick_gfn1 was passing. Maybe is related to using a laser with xTB Hamiltonian.

Enable hybrid-xc for MPI-parallel real-time TD-DFTB

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**Is your feature request related to a problem? Please describe.** Tests `app/dftb+/timeprop/C4H6_rs`, `app/dftb+/timeprop/C4H6_rs_Singlet`, `app/dftb+/timeprop/C4H6_rs_Triplet` were not passing when using more than 1 MPI process. Strangely, `app/dftb+/timeprop/benzene_rs`.