Related papers: Role of molecular electronic structure in IETS: th…
The electronic structure of WTe$_2$ and orthorhombic $\gamma-$MoTe$_2$, are claimed to contain pairs of Weyl type-II points. A series of ARPES experiments claim a broad agreement with these predictions. We synthesized single-crystals of…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
The infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy surface (PES) of CCSD(T) quality,…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
Excitons in a complex organic molecular crystal were studied by inelastic x-ray scattering (IXS) for the first time. The dynamic dielectric response function is measured over a large momentum transfer region, from which an exciton…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…
The transient behaviour of organic electrochemical transistors (OECT) is complex due to mixed ionic-electronic properties that play a central role in bioelectronics, sensing and neuromorphic applications. We investigate the impedance…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
We propose inelastic electron tunneling spectroscopy scanning tunneling microscopy (IETS-STM) as a means of exciting and observing intrinsic localized modes (breathers) in a macromolecule. As a demonstration, inelastic tunneling features of…
Density functional theory calculations for the electronic structures of the 4H-SiC(0001)/SiO$_2$ interface with atomic-scale steps are carried out to investigate the effect of NO annealing. The characteristic behavior of the conduction band…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
Oscillating-gradient spin-echo diffusion-weighted magnetic resonance imaging (OGSE-DWI) has been promoted as a promising technique for studying the microstructure of complex hydrated matter in the frequency domain. The target of the…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Density functional theory and density functional perturbation theory are used to investigate the electronic and vibrational properties of TiS$_2$. Within the local density approximation the material is a semi-metal both in the bulk and in…