相关论文: Total energy differences between SiC polytypes rev…

The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…

The existing and some preliminary experimental data on the total cross sections of the $^{4,6}$He, $^{6,7}$Li +$^{28}$Si reactions at energies E=5-50 A MeV are demonstrated. The data on $^{6}$Li,$^{6}$He+$^{28}$Si are analyzed in the…

We present a novel approach to efficiently implement thermal expansion in the quasi-harmonic approximation (QHA) for both isotropic and more importantly, anisotropic expansion. In this approach, we rapidly determine a crystal's equilibrium…

We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…

Based on a hydrodynamical model, we compare 130 GeV/$A$ Au+Au collisions at RHIC and 17 GeV/$A$ Pb+Pb collisions at SPS. The model well reproduces the single-particle distributions of both RHIC and SPS. The numerical solution indicates that…

We have further developed and extended a method for calculation of atomic properties based on a combination of the configuration interaction and coupled-cluster approach. We have applied this approach to the calculation of different…

Even tin isotopes of mass number $A = 108 \sim 124$ are calculated with realistic interactions in the generalized-seniority approximation of the nuclear shell model. For each nucleus, we compute the lowest ten thousand states ($5000$ of…

Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…

We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

Density functional theory calculations with a correction of the long-range dispersion force, namely the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from…

In a recent paper, Tayal et al. [{\em Astrophys. J. Suppl.} {\bf 2019}, {\emph 242}, 9] have reported results for energy levels, radiative rates (A-values) and effective collision strengths ($\Upsilon$) for transitions among the 198 levels…

Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally efficient first-principles method, the polaron self-interaction…

Aims. This work reports radiative transition rates and electron impact excitation collision strengths for levels of the 3s23p, 3s3p2, 3s24s, and 3s23d configurations of Siii. Methods. The radiative data were computed using the…

Energy levels, electric dipole transition probabilities and oscillator strengths in five times ionized silicon have been calculated in intermediate coupling. The present calculations were carried out with the general purpose…

The Replica Exchange Wang-Landau Method is used to estimate the energy landscape of a polymer composed of a simple hydrophobic and polar sequence using the HP protein model. Calculations of state transitions between the energy levels of the…

We apply the Statefinder hierarchy and the growth rate of matter perturbations to discriminate modified Chaplygin gas (MCG), generalized Chaplygin gas (GCG), superfluid Chaplygin gas (SCG), purely kinetic k-essence (PKK), and $\Lambda$CDM…

Recent ab initio calculations [Mattausch et al., Phys. Rev. B 70, 235211 (2004)] of carbon clusters in SiC reveal a possible connection between the tricarbon antisite (C_3)_Si and the U photoluminescence center in 6H-SiC [Evans et al.,…

The internal conversion coefficients (ICC) were calculated for all atomic subshells of the elements with 104<=Z<=126, the E1...E4, M1...M4 multipolarities and the transition energies between 10 and 1000 keV. The atomic screening was treated…