Feature: Ground state projection tool for RT-TDDFT #5477
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ESROAMER
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mohanchen
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Nov 13, 2024
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why do we need this file, and the file is huge.
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This image is used to display the results of the example. I can convert it to JPEG format, or maybe I should just delete it?
tools/rt-tddft-tools/examples/ground-state-projection-Si/On_0.dat
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This one will keep only 10 bands and 100 steps of data.
tools/rt-tddft-tools/examples/ground-state-projection-Si/Si_ONCV_PBE-1.0.upf
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| symbols = atoms0.get_chemical_symbols() | ||
| element_counts = Counter(symbols) | ||
| unique_elements = set(symbols) | ||
| assert orb_file_num == len(unique_elements), f"轨道数目{orb_file_num}与元素数目{len(unique_elements)}不一致！" |
…ed_band_for_ik1.png
…a_8au_100Ry_2s2p1d.orb
…ed_band_for_ik1.jpeg
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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