LTRIPLET

LTRIPLET = .TRUE. | .FALSE. 

Default: LTRIPLET

= .FALSE.

Description: LTRIPLET selects a triplet ansatz for Bethe-Salpether-Equation (BSE) calculations. This is entirely synonymous to LHARTREE = .FALSE.

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For a usual BSE calculation (LHARTREE=.TRUE.; LTRIPLET = .FALSE.), the excited state corresponds to a singlet if the ground state is not spin-polarized (ISPIN=1) or anti-ferromagnetic (ISPIN=2, total magnetic moment 0). That is because the ansatz for the BSE calculation involves a hole and an electron pair prepared within each spin channel. For instance, an electron with up spin is removed from the ground-state determinant and placed with the same spin into a previously unoccupied orbital. If there are no separate spin channels this ansatz results in a net spin zero, which corresponds to a singlet state.

If LTRIPLET=.TRUE., VASP assumes that an up electron is removed from the ground-state determinant and placed as a down electron into a previously unoccupied orbital (spin flip). This ansatz corresponds to a triplet state as it has a net spin of one. Without spin-orbit coupling (LSORBIT = .FALSE.), the transition probability from singlet ground state to the triplet solutions will be exactly zero. These excitations correspond to dark, potentially long-lived triplet excitons. However, VASP calculates the transition probabilities incorrectly, by assuming that a spin flip excitation has the same transition probabilities as for a usual singlet excitation. The reported transition probabilities ("opticaltransitions" in vasprun.xml) are hence incorrect, they should be all zero. Likewise, the contributions to the dielectric function are zero for triplet excitations, and incorrectly reported in the vasprun.xml file.

If a non-magnetic material is calculated using ISPIN=2 for both the groundstate and BSE calculation, and a usual BSE calculation is performed (LHARTREE=.TRUE.; LTRIPLET = .FALSE.), all singlet transitions as well as one set of the triplet excitations (those with $m_{S}=0$ ) are calculated. All triplet transitions will have zero transition probabilities. If LTRIPLET = .TRUE. is set for the BSE calculation, the other two sets of triplet excitations (those with $m_{S}=1$ and $m_{S}=-1$) are determined. Note that as for ISPIN=1 for ISPIN=2 and LTRIPLET = .FALSE., incorrect non-zero transition probabilities are reported in the vasprun.xml file (they should be all exactly zero).

To obtain meaningful transition probabilities for the singlet and triplet excitations, spin-orbit coupling should be included by setting LSORBIT = .TRUE. in the INCAR file throughout the calculation, i.e., for the ground-state and BSE calculation. In this case, the singlet and all three sets of triplet excitations are calculated simultaneously, and proper transition probabilities are assigned to each transition. Small transition propabilties might be visible even for triplet excitations as a result of spin orbit coupling.

Warning: LTRIPLET=.TRUE. has not been extensively tested in combination with spin-polarized ground states (ISPIN=2).

Warning: Not sure whether the BSEFATBAND approach can be combined with the LTRIPLET tag.

Related tags and articles

LHARTREE, ISPIN, LSORBIT, BSE calculations

Examples that use this tag

References

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