Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

Abstract

We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable for the description of electron emission in compact spatial regions. We derive and extend the time-dependent surface-flux method introduced in Reference [Tao L and Scrinzi A 2012 New Journal of Physics 14 013021] within a TDDFT formalism and compare its performance to other existing methods. We illustrate the performance of the new method by simulating strong-field ionization of C${}_{60}$ fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.

arXiv comment25 pages, 6 figures

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• Theoretical Understanding of Photon Spectroscopies in Correlated Materials In and Out of Equilibrium
• Setting the photoelectron clock through molecular alignment
• Strong Differential Photoion Circular Dichroism in Strong-Field Ionization of Chiral Molecules
• Dialogue on analytical and ab initio methods in attoscience
• Multiple orbital effects in laser-induced electron diffraction of aligned molecules
• Application of the time-dependent surface flux method to the time-dependent multiconfiguration self-consistent-field method
• Strong chiral dichroism in above threshold ionization and ionization rates from locally-chiral light
• First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
• Strong-field ionization of complex molecules
• First-principles modelling for time-resolved ARPES under different pump-probe conditions
• Generalized Linear Response Theory for Pumped Systems and its Application to Transient Optical Properties
• Photoemission orbital tomography for excitons in organic molecules
• TR-ARPES Signal in Pumped Semiconductors within Dynamical Projective Operatorial Approach (DPOA)
• Many-body quantum dynamics by the reduced density matrix based on the time-dependent density functional theory
• Probing the role of excited states in ionization of acetylene
• Eliminating artificial boundary conditions in time-dependent density functional theory using Fourier contour deformation
• Circular dichroism in the photoelectron angular distribution of achiral molecules
• Study of electron emission from 1D nanomaterials under super high field