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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
S Ghosh, P Verma, CJ Cramer, L Gagliardi… - Chemical …, 2018 - ACS Publications
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
AJ Gillett, A Privitera, R Dilmurat, A Karki, D Qian… - Nature, 2021 - nature.com
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 …
Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
J Yang, S Falletta, A Pasquarello - npj Computational Materials, 2023 - nature.com
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 …
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
S Barja, S Refaely-Abramson, B Schuler, DY Qiu… - Nature …, 2019 - nature.com
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 …
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind… - The Journal of …, 2020 - pubs.aip.org
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 …
Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
M Kaupp, A Wodyński, AV Arbuznikov… - Accounts of Chemical …, 2024 - ACS Publications
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …
applied electronic-structure method with tens of thousands of publications each year in a …
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 …
Tuning moiré excitons in Janus heterobilayers for high-temperature Bose-Einstein condensation
H Guo, X Zhang, G Lu - Science Advances, 2022 - science.org
Using first-principles calculations, we predict that moiré excitons in twisted Janus
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …