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.

25 pages, 6 figures

References in corpus (8)

• Attosecond control of electrons emitted from a nanoscale metal tip
• Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
• Modeling electron dynamics coupled to continuum states in finite volumes
• Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
• Electrons as probes of dynamics in molecules and clusters : a contribution from Time Dependent Density Functional Theory
• Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays
• Delbrück scattering in combined Coulomb and laser fields
• Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene

Cited by in corpus (10)

• Monitoring in real time the photon-dressing and undressing of quasiparticles from first principles time-resolved photoelectron spectroscopy
• Strong Differential Photoion Circular Dichroism in Strong-Field Ionization of Chiral Molecules
• Multiple orbital effects in laser-induced electron diffraction of aligned molecules
• First-principles modelling for time-resolved ARPES under different pump-probe conditions
• Photoemission orbital tomography for excitons in organic molecules
• Generalized Linear Response Theory for Pumped Systems and its Application to Transient Optical Properties
• TR-ARPES Signal in Pumped Semiconductors within Dynamical Projective Operatorial Approach (DPOA)
• 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