Feature: Ground state projection tool for RT-TDDFT #5477
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* Update README.md * Ground state projection * Delete tools/plot-tools/abacus_plot/dipole.py * Delete tools/plot-tools/examples/N2 directory * Add files via upload * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/Excited_band_for_ik1.png * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/On_0.dat * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/On_1.dat * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/Si_ONCV_PBE-1.0.upf * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/Si_gga_8au_100Ry_2s2p1d.orb * Add files via upload * Delete tools/rt-tddft-tools/examples/ground-state-projection-Si/Excited_band_for_ik1.jpeg * Delete tools/rt-tddft-tools/examples/Absorpation-N2/out_abs.png * Delete tools/rt-tddft-tools/examples/Absorpation-N2/out_dipole.png * Update overlap_generator.py
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Background
For Rt-TDDFT calculations, the ground-state projection is an important feature. By projecting the excited-state wavefunction at time t onto the reference state at time 0, real-time excitation infos can be obtained. Below, we use N2 as an example to demonstrate this feature.
By applying a Gaussian pulse around 2 fs, the electrons in N2 are excited and begin to oscillate. This oscillation can be observed by monitoring the electric dipole.
Meanwhile, the number of electrons in the ground state begins to decrease. By summing the number of ground-state electron
By analyzing the real-time projection matrix, we can clearly observe three main excitations:
HOMO-1 -> LUMO+1
HOMO-2 -> LUMO
HOMO -> LUMO+2
These three excitations can be clearly seen in the absorption spectrum obtained via Fourier transformation.
What's changed?
Linked Issue
#4925