相关论文: Dual role of core electrons in electronic friction

Electronic stopping power in the \(\mathrm{keV/\AA}\) range is accurately calculated from first principles. The energy loss to electrons in self-irradiated nickel, a paradigmatic transition metal, using real-time time-dependent density…

We present real-time time-dependent density-functional-theory calculations of the electronic stopping power for negative and positive projectiles (electrons, protons, antiprotons and muons) moving through liquid water. After correction for…

The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is…

Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…

Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…

We introduce a non-phenomenological framework based on the influence functional method to incorporate simultaneous interactions of particles with fermionic and bosonic thermal reservoirs. In the slow-motion limit, the electronic friction…

Single layer core/shell structures consisting of graphene as core and hexagonal boron nitride as shell are studied using first-principles plane wave method within density functional theory. Electronic energy level structure is analysed as a…

The conventional treatment of the Bethe-Bloch equation for protons accounts for electron capture at the end of the projectile track by the small Barkas correction. This is only a possible way for protons, whereas for light and heavier…

The transport of low-energy electrons through the coating of a radiosensitizing metallic nanoparticle under fast ion irradiation is analyzed theoretically and numerically. As a case study, we consider a poly(ethylene glycol)-coated gold…

The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…

Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…

The experimental observations of sequential double ionization (SDI) of Ar [A. N. Pfeiffer {\it et al.}, Nature Phys. {\bf 7}, 428 (2011)], such as the four-peak momentum distribution and the ionization time of the first and second…

The electronic stopping power ($S_e$) of water vapor (H$_2$O), hydrogen (H$_2$) and oxygen (O$_2$) gases for protons in a broad range of energies, centered in the Bragg peak, was calculated using real-time time-dependent density functional…

We present a detailed study of the effect of the double core polarization (the polarization of the core electrons due to the simultaneous action of the electric dipole and parity-violating weak fields) for amplitudes of the s-s and s-d…

The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppositely charged electron and hole must overcome an…

The stopping power of protons and deuterons in low energy collisions with helium gas targets is investigated with the numerical solution of the time-dependent Schr\"odinger coupled-channels equations using molecular orbital wavefunctions.…

We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…

The electron self-energy for long-range Coulomb interactions plays a crucial role in understanding the many-body physics of interacting electron systems (e.g. in metals and semiconductors), and has been studied extensively for decades. In…

The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…

Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…