Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
[HTML][HTML] Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …
various properties of solids as, for instance, the total energy, the electron density, or the …
[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 …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …
[HTML][HTML] 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 …
High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
Extensive machine-learning-assisted research has been dedicated to predicting band gaps
for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is …
for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is …
All-electron periodic implementation with numerical atomic orbital basis functions: Algorithm and benchmarks
We present an all-electron, periodic G 0 W 0 implementation within the numerical atomic
orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) …
orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) …
Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
T Bischoff, I Reshetnyak, A Pasquarello - Physical Review Research, 2021 - APS
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 …
Band gap of 3D metal oxides and quasi-2D materials from hybrid density functional theory: are dielectric-dependent functionals superior?
Reproduction of the band gaps of semiconductors and insulators represents a well-known
problem for standard DFT approaches based on semilocal functionals. The problem can be …
problem for standard DFT approaches based on semilocal functionals. The problem can be …
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study
Accurate theoretical prediction of the band offsets at interfaces of semiconductor
heterostructures can often be quite challenging. Although density functional theory has been …
heterostructures can often be quite challenging. Although density functional theory has been …