The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Tuned range-separated hybrids in density functional theory
We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …
Quasiparticle Spectra from a Nonempirical Optimally Tuned<? format?> Range-Separated Hybrid Density Functional
We present a method for obtaining outer-valence quasiparticle excitation energies from a
density-functional-theory-based calculation, with an accuracy that is comparable to that of …
density-functional-theory-based calculation, with an accuracy that is comparable to that of …
Dispersion interactions with density-functional theory: Benchmarking semiempirical and interatomic pairwise corrected density functionals
We present a comparative assessment of the accuracy of two different approaches for
evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta …
evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta …
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
JW Knight, X Wang, L Gallandi… - Journal of chemical …, 2016 - ACS Publications
The performance of different GW methods is assessed for a set of 24 organic acceptors.
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …
Growth of mesoscale ordered two-dimensional hydrogen-bond organic framework with the observation of flat band
Flat bands (FBs), presenting a strongly interacting quantum system, have drawn increasing
interest recently. However, experimental growth and synthesis of FB materials have been …
interest recently. However, experimental growth and synthesis of FB materials have been …
[HTML][HTML] Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors
The very old and successful density-functional technique of half-occupation is revisited [JC
Slater, Adv. Quant. Chem. 6, 1 (1972)]. We use it together with the modern exchange …
Slater, Adv. Quant. Chem. 6, 1 (1972)]. We use it together with the modern exchange …
Improved prediction of properties of π-conjugated oligomers with range-separated hybrid density functionals
Range-separated hybrid functionals along with global hybrids and pure density functionals
have been employed to calculate geometries, ionization energies (IP) s, electron affinities …
have been employed to calculate geometries, ionization energies (IP) s, electron affinities …
Benchmark of methods for azabenzenes
Many-body perturbation theory in the GW approximation is a useful method for describing
electronic properties associated with charged excitations. A hierarchy of GW methods exists …
electronic properties associated with charged excitations. A hierarchy of GW methods exists …