[HTML][HTML] 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 …
The role of charge recombination to triplet excitons in organic solar cells
The use of non-fullerene acceptors (NFAs) in organic solar cells has led to power
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …
[HTML][HTML] Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
In this work, we systematically evaluate the accuracy in band gap prediction of range-
separated hybrid functionals on a large set of semiconducting and insulating materials and …
separated hybrid functionals on a large set of semiconducting and insulating materials and …
[HTML][HTML] Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
Chalcogen vacancies are generally considered to be the most common point defects in
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals
T Körzdörfer, JL Brédas - Accounts of chemical research, 2014 - ACS Publications
Conspectus Density functional theory (DFT) and its time-dependent extension (TD-DFT) are
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …
The impact of dipolar layers on the electronic properties of organic/inorganic hybrid interfaces
E Zojer, TC Taucher… - Advanced Materials …, 2019 - Wiley Online Library
The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …
interfaces. The present contribution reviews how periodic dipole assemblies modify the …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Pseudo-heterostructure and condensation of 1D moiré excitons in twisted phosphorene bilayers
H Guo, X Zhang, G Lu - Science Advances, 2023 - science.org
Heterostructures are not expected to form in a single homogeneous material. Here, we show
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …
Delocalization error and “functional tuning” in Kohn–Sham calculations of molecular properties
J Autschbach, M Srebro - Accounts of chemical research, 2014 - ACS Publications
Conspectus Kohn–Sham theory (KST) is the “workhorse” of numerical quantum chemistry.
This is particularly true for first-principles calculations of ground-and excited-state properties …
This is particularly true for first-principles calculations of ground-and excited-state properties …