相关论文: Electronic stress tensor analysis of molecules in …
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
Electrodynamic balances (EDBs) have been widely used to investigate reactions between levitated particles and background gases. In this paper, we report the development of an EDB that exposes trapped particles to alkali-metal vapor. The…
We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty…
Electron-stimulated desorption (ESD) of cryosorbed molecules on surfaces is a process of relevance to fields as varied as vacuum dynamics in accelerators and astrochemistry. While desorption from such molecular systems induced by keV…
During magnetic reconnection in collisionless space plasma, the electron fluid decouples from the magnetic field within narrow current layers, and theoretical models for this process can be distinguished in terms of their predicted current…
We have investigated the surface and bulk electronic structures of the superconducting type-II Dirac semimetal 1T-PdSeTe. The superconducting transition temperature $T_C = 3.2$ K was almost twice as high as $T_C = 1.6$ K in 1T-PdTe$_2$.…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical $s p^{3} s^{*}$ tight-binding (ETB) model with interactions up to 2nd nearest neighbors and spin-orbit…
We study the electronic properties of a linear trans-polyacetylene (tPA) molecule capacitively coupled to an external gate voltage $V_g$ of width $d$. We describe this system using the Takayama-Lin-Liu-Maki (TLM) model in the continuum, and…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
The analytical solution of the boundary problem on behaviour (oscillations) of the electronic plasmas with arbitrary degree of degeneration of electronic gas in a slab of the conducting medium is received. The kinetic Vlasov---Boltzmann…
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…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…