Relativistic orbital-optimized density functional theory for accurate core-level spectroscopy
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
We investigate the use of orbital-optimized references in conjunction with single-reference
coupled-cluster theory with single and double substitutions (CCSD) for the study of core …
coupled-cluster theory with single and double substitutions (CCSD) for the study of core …
Reference Energies for Valence Ionizations and Satellite Transitions
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …
X-ray induced electron and ion fragmentation dynamics in IBr
Characterization of the inner-shell decay processes in molecules containing heavy elements
is key to understanding x-ray damage of molecules and materials and for medical …
is key to understanding x-ray damage of molecules and materials and for medical …
MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
X-ray photoelectron spectroscopy (XPS) measures core–electron binding energies (CEBEs)
to reveal element-specific insights into the chemical environment and bonding. Accurate …
to reveal element-specific insights into the chemical environment and bonding. Accurate …
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-ray Photoelectron Spectra
We present an efficient implementation of multireference algebraic diagrammatic
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron …
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures
X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that
unveils subtle chemical environment differences via core–electron binding energy (CEBE) …
unveils subtle chemical environment differences via core–electron binding energy (CEBE) …
Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
A relativistic core–valence-separated equation-of-motion coupled cluster (CVS-EOM-CC)
study of chlorine L2, 3-edge X-ray absorption near-edge structure (XANES) spectra using …
study of chlorine L2, 3-edge X-ray absorption near-edge structure (XANES) spectra using …
Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection
AY Zamani, HP Hratchian - Molecular Physics, 2024 - Taylor & Francis
Spin projected ΔUHF and ΔUMP n (n= 2, 2.5, 3) methods are used to calculate vertical core
excitation energies. These methods are applied to a set of symmetrical molecules with …
excitation energies. These methods are applied to a set of symmetrical molecules with …
DEVELOPMENT OF RELATIVISTIC COUPLED-CLUSTER TECHNIQUES FOR X-RAY SPECTROSCOPY
X Zheng - 2023 - jscholarship.library.jhu.edu
The dissertation is focused on development of relativistic coupled-cluster (CC) techniques
aiming to accurately calculate x-ray photoelectron and absorption spectroscopy. The …
aiming to accurately calculate x-ray photoelectron and absorption spectroscopy. The …