Nonempirical prediction of the length-dependent ionization potential in molecular chains
The ionization potential of molecular chains is well-known to be a tunable nanoscale
property that exhibits clear quantum confinement effects. State-of-the-art methods can …
property that exhibits clear quantum confinement effects. State-of-the-art methods can …
First-Principles Studies of the Electronic and Optical Properties of Zinc Titanium Nitride: The Role of Cation Disorder
Cation disorder is an established feature of heterovalent ternary nitrides, a promising class
of semiconductor materials. A recently synthesized wurtzite-family ternary nitride, ZnTiN2 …
of semiconductor materials. A recently synthesized wurtzite-family ternary nitride, ZnTiN2 …
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional
Polymorphism is a well-known property of molecular crystals, which allows the same
molecule to form solids with several crystalline structures that can differ significantly in …
molecule to form solids with several crystalline structures that can differ significantly in …
Ground states of strongly-correlated materials on quantum computers using ab initio downfolding
The accurate first-principles description of strongly-correlated materials is an important and
challenging problem in condensed matter physics. Ab initio downfolding has emerged as a …
challenging problem in condensed matter physics. Ab initio downfolding has emerged as a …
Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
Halide double perovskites are a chemically-diverse and growing class of compound
semiconductors that are promising for optoelectronic applications. However, the prediction …
semiconductors that are promising for optoelectronic applications. However, the prediction …