Magneto-optical response of molecules and solids from time-dependent density functional theory (TDDFT) using Octopus code

Published: 13 February 2019| Version 1 | DOI: 10.17632/749ztg4c9r.1
Irina Lebedeva


The input and output data of Octopus code ( for calculations of magneto-optical response in the framework of time-dependent density functional theory (TDDFT). The formalism for extended systems presented in paper arXiv:1806.09886 is tested. Molecules in a large simulation box, adenine and cyclopropane, and solids, bulk silicon and monolayer boron nitride, are considered. For the molecules, the calculations in the standard formalism for finite systems using the position operator are also performed for comparison.


Steps to reproduce

First the ground-state calculation is performed (CalculationMode = gs in 'inp'). Then kdotp calculation (CalculationMode = kdotp) is carried out in the directory with the 'restart' folder generated at the previous step. Finally the calculation of the response to electromagnetic fields (CalculationMode = em_resp) is performed at different frequencies (%EMFreqs) using the restart data generated at two previous steps. For the calculations in the finite-system formalism for molecules, the kdotp step is skipped. For solids, shifted k-point grids are considered. The calculated response at frequency 'X' can be found in the folder 'em_resp/freq_X'. For the molecules, the cross-section in A^2 units is given in the second column of 'cross_section' file. For the solids, the dielectric constant in the absence of the magnetic field is given in 'epsilon'. The polarizability in the presence of the magnetic field in atomic units is listed in 'alpha_be'. The magnitude of the magnetic field is 1 a.u. For the direction 'Y' of the magnetic field, the real part of the antisymmetrized polarizability is given after 'Re_Y' and the imaginary one after 'Im_Y'. For the molecules, the model cell volume is 13824 A^3. For boron nitride, the unit cell volume is 255.5436 A^3. For silicon, the unit cell volume is 155.7469 A^3.


Universidad del Pais Vasco - Campus Gipuzkoa


Time Dependent Functional Theory (TD-DFT), Computational Materials Science, Computational Spectroscopy, Computational Method in Materials Science