相关论文: Frontier Orbitals and Quasiparticle Energy Levels …
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
A method for calculating the electronic levels in the compact superheavy nuclear quasi-molecules, based on solving the two-center Dirac equation using the multipole expansion of two-center potential, is developed. For the internuclear…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
There is strong evidence in favor for zonal flow suppression of the Ion-Temperature-Gradient (ITG) mode turbulence, specifically close to the linear stability threshold. The present letter attempts to analytically calculate the effects of…
Quantum gases of atoms and exciton-polaritons are nowadays a well established theoretical and experimental tool for fundamental studies of quantum many-body physics and suggest promising applications to quantum computing. Given their…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
The influence of hypothetical new interactions beyond the Standard Model on atomic spectra has attracted recent interest. In the present work, interelectronic photon-exchange corrections and radiative quantum electrodynamic corrections to…
The measurement and interpretation of isotopic yield ratios in heavy ion reactions at intermediate and high energies are discussed and the usefulness of these observables for establishing equilibrium properties and for determining…
An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…
Aims. The main objective of this article is to provide a simple physical framework with permits a quantitative comparison of measurements of the temperature fluctuations in the ionized interstellar medium with possible mechanisms which can…
Based on Magnetospheric Multiscale (MMS) observations from the Earth's bow shock, we have identified two plasma heating processes that operate at quasi-perpendicular shocks. Ions are subject to stochastic heating in a process controlled by…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…
Effective collision strengths for forbidden transitions among the 5 energetically lowest finestructure levels of O II are calculated in the Breit-Pauli approximation using the R-matrix method. Results are presented for the electron…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
We present angle resolved photoemission experiments and scanning tunneling spectroscopy results on the doped topological insulator Cu0.2Bi2Te3. Quasi-particle interference (QPI) measurements, based on high resolution conductance maps of the…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…