Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

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Biosensors are indispensable tools for public, global, and personalized healthcare as they provide tests that can be used from early disease detection and treatment monitoring to preventing pandemics. We introduce single-wavelength imaging biosensors capab ...

Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals with respect to Gr ...

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small ...

It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. First observed on SrTiO3 (001), it was then found in other compounds as diverse as anatase TiO2, KTaO3, BaTiO3, ZnO, and also on different surf ...

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Recent years have seen spectacular developments in the domain of nano-optics. Alongside the well-known techniques of super-resolution microscopy progress in nanofabrication has enabled important improvements in the fields of optical imaging and spectros ...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator Bi2Se3 with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve experimentally. By applying inel ...

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

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Imaging-based spectrometer-less optofluidic biosensors based on dielectric metasurfaces for detecting extracellular vesicles

Electronic Structure of Water from Koopmans-Compliant Functionals

Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Learning the electronic density of states in condensed matter

Physics of optically driven nanojunctions

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Terahertz surface modes and electron-phonon coupling on Bi2Se3(111)