The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
P Liao, EA Carter - Chemical Society Reviews, 2013 - pubs.rsc.org
Photocatalytic production of transportation fuels should be among our long term strategies to
achieve energy and environmental sustainability for the planet, but the technology is …
achieve energy and environmental sustainability for the planet, but the technology is …
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
EJ Baerends, OV Gritsenko, R Van Meer - … Chemistry Chemical Physics, 2013 - pubs.rsc.org
A number of consequences of the presence of the exchange–correlation hole potential in
the Kohn–Sham potential are elucidated. One consequence is that the HOMO–LUMO orbital …
the Kohn–Sham potential are elucidated. One consequence is that the HOMO–LUMO orbital …
Bootstrap Approximation for the Exchange-Correlation Kernel<? format?> of Time-Dependent Density-Functional Theory
A new parameter-free approximation for the exchange-correlation kernel f xc of time-
dependent density-functional theory is proposed. This kernel is expressed as an algorithm in …
dependent density-functional theory is proposed. This kernel is expressed as an algorithm in …
A brief compendium of time-dependent density functional theory
CA Ullrich, Z Yang - Brazilian Journal of Physics, 2014 - Springer
Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …
dependent electronic many-body problem which is widely used for calculating excitation …
Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
We present a theoretical investigation of electronic and optical properties of free-base
porphyrins based on density functional theory and many-body perturbation theory. The …
porphyrins based on density functional theory and many-body perturbation theory. The …
Double excitations in finite systems
Time-dependent density-functional theory (TDDFT) is widely used in the study of linear
response properties of finite systems. However, there are difficulties in properly describing …
response properties of finite systems. However, there are difficulties in properly describing …
Ensemble Density Functional Theory of Neutral and Charged Excitations: Exact Formulations, Standard Approximations, and Open Questions
F Cernatic, B Senjean, V Robert, E Fromager - Topics in current chemistry, 2022 - Springer
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT)
for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble …
for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble …
Time-dependent density-functional theory for periodic solids: assessment of excitonic exchange–correlation kernels
We review recent theoretical and computational developments in time-dependent density-
functional theory (TDDFT) for periodic insulators and semiconductors. To capture excitonic …
functional theory (TDDFT) for periodic insulators and semiconductors. To capture excitonic …
Estimating excitonic effects in the absorption spectra of solids: Problems and insight from a guided iteration scheme
A major obstacle for computing optical spectra of solids is the lack of reliable approximations
for capturing excitonic effects within time-dependent density functional theory. We show that …
for capturing excitonic effects within time-dependent density functional theory. We show that …