Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory
X-ray absorption (XA) spectroscopy is an essential experimental tool to investigate the local
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
structure of liquid water. Interpretation of the experiment poses a significant challenge and …
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies
We present an accurate computational approach to calculate absolute K-edge core electron
excitation energies as measured by X-ray absorption spectroscopy. Our approach employs …
excitation energies as measured by X-ray absorption spectroscopy. Our approach employs …
Electron-affinity time-dependent density functional theory: Formalism and applications to core-excited states
The lack of particle–hole attraction and orbital relaxation within time-dependent density
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
[HTML][HTML] QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems
We present a new software module, QRCODE (Quantum Research for Calculating Optically
Driven Excitations), for massively parallelized real-time time-dependent density functional …
Driven Excitations), for massively parallelized real-time time-dependent density functional …
Calibrating TDDFT calculations of the X-ray emission spectrum of liquid water: The effects of Hartree–Fock exchange
The structure and dynamics of liquid water continue to be debated, with insight provided by,
among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy …
among others, X-ray emission spectroscopy (XES), which shows a split in the high-energy …
On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra
The simplest response theory methods for computing vertical excitation spectra in
condensed-phase are configuration interaction with single excitations (CIS) and linear …
condensed-phase are configuration interaction with single excitations (CIS) and linear …
Evaluating the impact of the Tamm–Dancoff approximation on X-ray spectrum calculations
The impact of the Tamm–Dancoff approximation (TDA) for time-dependent density functional
theory (TDDFT) calculations of X-ray absorption and X-ray emission spectra (XAS and XES) …
theory (TDDFT) calculations of X-ray absorption and X-ray emission spectra (XAS and XES) …
Communication of molecular fluorophores with other photoluminescence centres in carbon dots
The establishment of structure-photoluminescence (PL) relationships remains an ultimate
challenge in the field of carbon dots (CDs). It is now commonly understood that various …
challenge in the field of carbon dots (CDs). It is now commonly understood that various …
Accurate x-ray absorption spectra near L-and M-edges from relativistic four-component damped response time-dependent density functional theory
The simulation of X-ray absorption spectra requires both scalar and spin–orbit (SO)
relativistic effects to be taken into account, particularly near L-and M-edges where the SO …
relativistic effects to be taken into account, particularly near L-and M-edges where the SO …
Enhanced understanding of X-ray absorption in liquid water using novel coupled cluster methodologies
We present a rigorous charge transfer analysis of the X-ray absorption (XA) spectrum of
liquid water. Unprecedented reliability of the analysis is achieved by employing newly …
liquid water. Unprecedented reliability of the analysis is achieved by employing newly …