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Nuclear quantum effects on the electronic structure of water and ice
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms.... -
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,... -
The importance of nuclear quantum effects for NMR crystallography
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of the computational prediction of NMR chemical shieldings of... -
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... -
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... -
Assessment of approximate methods for anharmonic free energies
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and... -
Assessment of approximate methods for anharmonic free energies
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and...
