Theoretical approaches to x-ray absorption fine structure
Dramatic advances in the understanding of x-ray absorption fine structure (XAFS) have been
made over the past few decades, which have led ultimately to a highly quantitative theory …
made over the past few decades, which have led ultimately to a highly quantitative theory …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Self-interaction correction to density-functional approximations for many-electron systems
The exact density functional for the ground-state energy is strictly self-interaction-free (ie,
orbitals demonstrably do not self-interact), but many approximations to it, including the local …
orbitals demonstrably do not self-interact), but many approximations to it, including the local …
Effects of electron-electron and electron-phonon interactions on the one-electron states of solids
L Hedin, S Lundqvist - Solid state physics, 1970 - Elsevier
Publisher Summary This chapter discusses two major developments that have taken place
over the past decade. First is the enormous wealth of energy band calculations that have …
over the past decade. First is the enormous wealth of energy band calculations that have …
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
B Huron, JP Malrieu, P Rancurel - The Journal of Chemical Physics, 1973 - pubs.aip.org
A method is proposed to calculate the effect of configuration interaction by a Rayleigh‐
Schrödinger perturbation expansion when starting from a multiconfigurational wavefunction …
Schrödinger perturbation expansion when starting from a multiconfigurational wavefunction …
Understanding of binding energy calibration in XPS of lanthanum oxide by in situ treatment
Rare earth oxides have seen increased usage over the years in batteries and catalysts. Due
to their unique electronic properties, they are the subject of fundamental and practical …
to their unique electronic properties, they are the subject of fundamental and practical …
Core-level binding-energy shifts at surfaces and in solids
WF Egelhoff Jr - Surface Science Reports, 1987 - Elsevier
This review presents an overview of the theory and of various successful approaches to the
interpretation of core-level binding-energy shifts observed in photoelectron spectroscopy …
interpretation of core-level binding-energy shifts observed in photoelectron spectroscopy …
Theoretical aspects of ionization potentials and photoelectron spectroscopy: A Green's function approach
Theoretical aspects of ionization potentials and photoelectron spectroscopy: A Green’s function
approach Page 219 THEORETICAL ASPECTS OF IONIZATION POTENTIALS AND …
approach Page 219 THEORETICAL ASPECTS OF IONIZATION POTENTIALS AND …
PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states …
W Meyer - The Journal of Chemical Physics, 1973 - pubs.aip.org
It is shown that the convergence of the configuration expansion of a many-electron
wavefunction may be drastically improved without significantly complicating the energy …
wavefunction may be drastically improved without significantly complicating the energy …
The interpretation of XPS spectra: Insights into materials properties
We review basic and advanced concepts needed for the correct analysis of XPS features.
We place these concepts on rigorous foundations and explore their physical and chemical …
We place these concepts on rigorous foundations and explore their physical and chemical …