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Accurate and efficient band-gap predictions for metal halide perovskites at f...
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge,... -
Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Band gaps of liquid water and hexagonal ice through advanced electronic-struc...
The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronic-structure methods. We compare specifically the performance of... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Electronic structure and magnetism of pristine and Fe-doped α-MnO₂ from densi...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with... -
Accurate and efficient band-gap predictions for metal halide perovskites at f...
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge,... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The... -
Extensive benchmarking of DFT+U calculations for predicting band gaps
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and... -
Electronic structure of water from Koopmans-compliant functionals
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The...
