[HTML][HTML] DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
Engineering an atomic-level crystal lattice and electronic band structure for an extraordinarily high average thermoelectric figure of merit in n-type PbSe
We stabilize multiscale defect structures involving interstitial Cu, displaced Pb and Se atoms
from the regular lattice points, dislocations prompted by scarce anion vacancies, and …
from the regular lattice points, dislocations prompted by scarce anion vacancies, and …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Intrinsic magnetic topological insulators in van der Waals layered MnBi2Te4-family materials
The interplay of magnetism and topology is a key research subject in condensed matter
physics, which offers great opportunities to explore emerging new physics, such as the …
physics, which offers great opportunities to explore emerging new physics, such as the …
[HTML][HTML] Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
High-Chern-number and high-temperature quantum Hall effect without Landau levels
The quantum Hall effect (QHE) with quantized Hall resistance of h/νe 2 started the research
on topological quantum states and laid the foundation of topology in physics. Since then …
on topological quantum states and laid the foundation of topology in physics. Since then …
[HTML][HTML] Decoupling light absorption and carrier transport via heterogeneous doping in Ta3N5 thin film photoanode
The trade-off between light absorption and carrier transport in semiconductor thin film
photoelectrodes is a major limiting factor of their solar-to-hydrogen efficiency for …
photoelectrodes is a major limiting factor of their solar-to-hydrogen efficiency for …
Predicting the band gaps of inorganic solids by machine learning
Y Zhuo, A Mansouri Tehrani… - The journal of physical …, 2018 - ACS Publications
A machine-learning model is developed that can accurately predict the band gap of
inorganic solids based only on composition. This method uses support vector classification …
inorganic solids based only on composition. This method uses support vector classification …
Electronic properties of bulk and monolayer TMDs: theoretical study within DFT framework (GVJ‐2e method)
J Gusakova, X Wang, LL Shiau… - … status solidi (a), 2017 - Wiley Online Library
Accurate prediction of band gap for new emerging materials is highly desirable for the
exploration of potential applications. The band gaps of bulk and monolayer TMDs (MoS2 …
exploration of potential applications. The band gaps of bulk and monolayer TMDs (MoS2 …