[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 …
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 …
The coupling of experiments with density functional theory in the studies of the electrochemical hydrogen evolution reaction
The hydrogen evolution reaction (HER) is the cathodic reaction of water electrolysis, which
is a cleaner and more sustainable approach to produce hydrogen gas compared to the …
is a cleaner and more sustainable approach to produce hydrogen gas compared to the …
Recent advancements in the cathodic catalyst for the hydrogen evolution reaction in microbial electrolytic cells
The microbial electrochemical technology is a foremost viable technology for hydrogen
production from organic matter or wastewater catalyzed by electroactive microorganisms …
production from organic matter or wastewater catalyzed by electroactive microorganisms …
Equation-of-Motion Coupled-Cluster Cumulant Green's Function for Excited States and X-Ray Spectra
Green's function methods provide a robust, general framework within many-body theory for
treating electron correlation in both excited states and x-ray spectra. Conventional methods …
treating electron correlation in both excited states and x-ray spectra. Conventional methods …
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
We develop a computationally efficient scheme to accurately determine finite-temperature
band gaps for metal halide perovskites belonging to the class ABX3 (A= Rb, Cs; B= Ge, Sn …
band gaps for metal halide perovskites belonging to the class ABX3 (A= Rb, Cs; B= Ge, Sn …
Quasiparticle self-consistent with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO
Through quasiparticle self-consistent GW, we investigate the electronic structure of the
antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and NiO …
antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and NiO …
Enhanced Fe-TiO2 Solar Photocatalysts on Porous Platforms for Water Purification
In this study, polyethylene glycol-modified titanium dioxide (PEG-modified TiO2)
nanopowders were prepared using a fast solvothermal method under microwave irradiation …
nanopowders were prepared using a fast solvothermal method under microwave irradiation …
Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
The fundamental band gaps of liquid water and hexagonal ice are calculated through
advanced electronic-structure methods. We compare specifically the performance of state-of …
advanced electronic-structure methods. We compare specifically the performance of state-of …
Simple and effective screening parameter for range-separated dielectric-dependent hybrids
A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
correlation hybrid functional is constructed from the compressibility sum rule, in the context …