Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
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 …
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 …
[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
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 …
[HTML][HTML] Structural and chemical analysis of hard carbon negative electrode for Na-ion battery with X-ray Raman scattering and solid-state NMR spectroscopy
This study explores the structural changes of hard carbon (HC) negative electrodes in
sodium-ion batteries induced by insertion of Na ions during sodiation. X-ray Raman …
sodium-ion batteries induced by insertion of Na ions during sodiation. X-ray Raman …
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 …
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 …