39 datasets found

Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with...

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art...

This study investigates an electrolyte system composed of lithium hexafluorophosphate (LiPF6), ethylene carbonate (EC) and ethyl methyl carbonate (EMC). For the assembly of full...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

A strong driving force for charge separation and transfer in semiconductors is essential for designing effective photoelectrodes for solar energy conversion. While defect...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

The electronic density of states (DOS) provides information regarding the distribution of electronic states in a material, and can be used to approximate its optical and...

Band-to-band tunnelling field-effect transistors (TFETs) have long been considered as promising candidates for future low-power logic applications. However, fabricated TFETs...

Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,...

Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and...

Materials are often represented in machine learning applications by (chemical-)geometric descriptions of their atomic structure. In this work, we propose an alternative...

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are...

The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT...

Results of quantum computer simulations, using the Variational Quantum Eigensolver (VQE). The dataset contains data calculated using various parameters and settings. The goal of...

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....

The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The...

We demonstrate the importance of addressing the 𝚪 vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in many- body perturbation...

We present evidence of a strong circular photon drag effect (PDE) in topological insulators (TIs) through the observation of threefold rotationally symmetric helicity-dependent...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional...

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth...