相关论文: Total energy differences between SiC polytypes rev…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Results based on a generic jet-energy loss model that interpolates between running coupling pQCD-based and AdS/CFT-inspired holographic prescriptions are compared to recent data on the high-p_T pion nuclear modification factor and the…
This paper presents highly precise measurements of thermal expansion of a "hybrid" carbon-fiber reinforced silicon carbide composite, HB-Cesic\textregistered - a trademark of ECM, in the temperature region of \sim310-10K. Whilst C/SiC…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
Despite a wealth of experimental data for high-P_T processes in heavy-ion collisions, discriminating between different models of hard parton-medium interactions has been difficult. A key reason is that the pQCD parton spectrum at RHIC is…
Silicon vacancies in silicon carbide (SiC) have been proposed as interesting candidates for quantum technology applications such as quantum sensing and quantum repeaters. SiC exists in many polytypes with different plane stacking sequences,…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We study the accuracy of several alternative semiclassical methods by computing analytically the energy levels for many large classes of exactly solvable shape invariant potentials. For these potentials, the ground state energies computed…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported that whilst this method works well for…
We utilize a 3D hydrodynamic model to provide the medium evolution for a systematic comparison of jet energy-loss calculations in the BDMPS/ASW, HT and AMY approaches. We find that the parameters of all three calculations can be adjusted to…
The nuclear symmetry energy coefficients of finite nuclei are extracted by using the differences between the masses of isobaric nuclei. Based on the masses of more than 2400 nuclei with $A=9-270$, we investigate the model dependence in the…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…