Reconstruction of molecular orbitals from photoemission data with iterative phase retrieval algorithms

@inproceedings{Kliuiev2018ReconstructionOM,
  title={Reconstruction of molecular orbitals from photoemission data with iterative phase retrieval algorithms},
  author={Pavlo Kliuiev},
  year={2018}
}
The present work addresses the reconstruction of molecular orbitals from angle-resolved photoelectron spectroscopy (ARPES) data by means of orbital tomography. Provided ARPES data are recorded from an ordered layer of molecules consisting of light atoms only, final state scattering effects can be neglected and the ARPES data can be related to the squared modulus of the Fourier transform of the initial state wave function. The wave function can be retrieved by the inverse Fourier transform, if… 
Algorithms for iterative phase recovery for photoemission tomography data
Photoemission tomography is a powerful new tool in science, which allows the reconstruction of electron orbitals from experimental photoemission data, through the use of iterative algorithms. It is

References

SHOWING 1-10 OF 153 REFERENCES
Application of iterative phase-retrieval algorithms to ARPES orbital tomography
Electronic wave functions of planar molecules can be reconstructed via inverse Fourier transform of angle-resolved photoelectron spectroscopy (ARPES) data, provided the phase of the electron wave in
Exploring three-dimensional orbital imaging with energy-dependent photoemission tomography
TLDR
This paper performs photoemission initial state scans as a function of photon energy on the example of the brickwall monolayer of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) on Ag(110) to reconstruct three-dimensional images for both orbitals in agreement with calculations for the adsorbed molecule.
Angle-resolved photoemission from molecules in the independent-atomic-center approximation
This paper considers several implications of the approximation that the total amplitude for photoemission from an oriented molecule is the sum of the amplitude of coherent emission from spherically
Phase retrieval of diffraction patterns from noncrystalline samples using the oversampling method
We report the experiments and procedures to successfully record and reconstruct coherent diffraction patterns at sub-10-nm resolution from noncrystalline samples by using synchrotron x rays with a
Phase retrieval of diffraction from highly strained crystals
TLDR
A “density-modification” phase reconstruction algorithm that applies the principles of compressive sensing to solve the nonconvex phase retrieval problem for highly strained crystalline materials is reported on.
Probing the Electronic Structure of Complex Systems by ARPES
Angle-resolved photoemission spectroscopy (ARPES) is one of the most direct methods of studying the electronic structure of solids. By measuring the kinetic energy and angular distribution of the
Imaging the wave functions of adsorbed molecules
TLDR
It is shown how the amplitude and phase of orbitals can be measured in good agreement with wave functions from ab initio calculations, and transformed to real-space orbitals via an iterative procedure which retrieves the lost phase information.
Complete determination of molecular orbitals by measurement of phase symmetry and electron density.
TLDR
Here, it is reported on a key experiment that demonstrates that the phase symmetry can be derived from a strictly experimental approach from the circular dichroism in the angular distribution of photoelectrons and the full quantum mechanical wave function can thus be determined experimentally.
...
...