相关论文: Linear response separation of a solid into atomic …
It is established within the Thomas -- Fermi model that a bound state of a proton with a heavy atom should exist. On the one hand, the electrons of the atom screen the proton's field. This decreases the repulsion force between the proton…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Complex scalar fields charged under a global U(1) symmetry can admit non-topological soliton configurations called Q-balls which are stable against decay into individual particles or smaller Q-balls. These Q-balls are interesting objects…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
We give a detailed derivation of the master equation description of the coherent backscattering of laser light by cold atoms. In particular, our formalism accounts for the nonperturbative nonlinear response of the atoms when the injected…
We hypothesize that in a non-metallic crystalline structure under extreme pressures, atomic wavefunctions deform to adopt a reduced rotational symmetry consistent with minimizing interstitial space in the crystal. We exemplify with a simple…
Electromagnetic multipole responses are key inputs to model the structure, decay and reaction of atomic nuclei. With the introduction of the finite amplitude method (FAM), large-scale calculations of the nuclear linear response in heavy…
A new approach based on macro-orbital representation of a conduction electron in a solid has been used to discover some untouched aspects of the phonon induced attraction between two electrons and to lay the basic foundations of a general…
A quantitative test for the validity of the semi-classical approximation in gravity is given. The criterion proposed is that solutions to the semi-classical Einstein equations should be stable to linearized perturbations, in the sense that…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
Laser ablation in liquid (LAL) is important perspective way to compose nanoparticles (NP) necessary for modern technologies. LAL is not fully understood. Deep understanding is necessary to optimize processes and decrease high price of the…
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, our method can model, for the first time, non-linear effects…
$0^+$, $1^-$, $2^+$, and $3^-$ excitations of $^{28}\textrm{Si}$ are investigated via proton and $\alpha$ inelastic scattering off $^{28}\textrm{Si}$. The structure calculation of $^{28}\textrm{Si}$ is performed with the energy variation…
The hyperpolarizability of an atom is a property that describes the nonlinear interaction between an atom and an external electric field leading to a higher-order Stark shift. Accurate evaluations of these coefficients for various systems…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…