相关论文: Revisiting the Formulation of Charged Defect in So…

We calculate the optical phonon correction to the binding energy of electrons to donors in cubic materials. Previous theories calculated the Rydberg energy reduced by the effective mass and the static dielectric function. They omitted an…

Dissipative processes in relativistic fluids are known to be important in the analyses of the hot QCD matter created in high-energy heavy-ion collisions. In this work, I consider dissipative corrections to energy and conserved charge…

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…

Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…

The charged membrane of Dirac provides a stable electron model with finite self energy. Its total mass $m$ has been previously calculated from the Hamiltonian of the membrane. To complete the picture we evaluate it here on the basis of the…

The ultra-wide bandgap of diamond distinguishes it from other semiconductors, in that all known defects have deep energy levels that are inactive at room temperature. Here, we present the effect of deep defects on the mechanical energy…

We consider the self-interaction phenomenon in the framework of the Bopp-Podolsky electrodynamics. In the present paper, we obtain the self-interaction potential energy of a charge at rest for the spacetimes with topological defects of two…

The COMPASS collaboration published precise data on production cross section of charged hadrons in lepton-hadron semi-inclusive deep inelastic scattering, showing almost an order of magnitude larger than next-to-leading order QCD…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

This paper develops an enhanced finite element method for approximating a class of variational problems which exhibit the \textit{Lavrentiev gap phenomenon} in the sense that the minimum values of the energy functional have a nontrivial gap…

We overview the issue of the power corrections to the parton model, mostly within the context of QCD sum rules. There are a few sources of the power corrections responsible for various qualitative effects. The basic idea that the power…

The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…

Standard approximations for the exchange-correlation functional are known to deviate from linear dependence of the energy on the electron and spin numbers (in -space). Violation of this flat-plane condition underlies the failure of all…

Within a quasiclassical transport theory for 2D electron system we analyze a recently observed effect of microwave rectification at the boundary between two 2D metals of different carrier densities. Nonlinear response is employed to explain…

The positively charged nitrogen vacancy (NV+) centre in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV+…

A very general saddle point nuclear shape may be found as a solution of an integro-differential equation without giving apriori any shape parametrization. By introducing phenomenological shell corrections one obtains minima of deformation…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

Classical elasticity is concerned with bodies that can be modeled as smooth manifolds endowed with a reference metric that represents local equilibrium distances between neighboring material elements. The elastic energy associated with a…

Experimental studies of power corrections with e+e- data are reviewed. An overview of the available data for jet and event shape observables is given and recent analyses based on the Dokshitzer-Marchesini-Webber (DMW) model of power…

Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…