相关论文: Assessing The Band Gap Problem By Improving Upon T…

This note extends the modulated entropy and free energy methods for proving mean-field limits/propagation of chaos to the whole space without any confining potential, in contrast to previous work limited to the torus or requiring…

We address the effect of band filling on the effective electron mass $m^*$ and the superconducting critical temperature $T_c$ in a electron-phonon system. We compare the vertex corrected theory with the non-crossing approximation of the…

Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…

Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density…

The paper studies the problem of constructing nonparametric simultaneous confidence bands with nonasymptotic and distribition-free guarantees. The target function is assumed to be band-limited and the approach is based on the theory of…

We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…

The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties…

The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…

In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…

In the research of the topological band phases, the conventional wisdom is to start from the crystalline translational symmetry systems. Nevertheless, the translational symmetry is not always a necessary condition for the energy bands. Here…

Using a reverse-engineering method we construct a meta-generalized gradient approximation (meta-GGA) angle-averaged exchange-correlation hole model which has a general applicability. It satisfies known exact hole constraints and can exactly…

The ability to change significantly mechanical and wave propagation properties of a structure without rebuilding it has been one of the main challenges in the field of mechanical metamaterials. This stems from the enormous appeal that,…

Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…

We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…

It is well known that the electronic thermal conductivity of clean compensated semimetals can be greatly enhanced over the electric conductivity by the availability of an ambipolar mechanism of conduction, whereby electrons and holes flow…

We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…

A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…

In rare-earth semiconductors, wide ligand $p$ and rare-earth 5$d$ bands coexist with localized, partially filled 4$f$ shells. A simultaneous description for both extended and localized states represents a significant challenge for…

We consider a spatially periodic (cosine) potential as a model for a crystalline solid that interacts with a harmonically oscillating external electric field. This problem is periodic both in space and time and can be solved analytically…

We study Bose-Einstein condensate in the combined presence of time modulated optical lattice and harmonic trap in the mean-field approach. Through the self-similar method, we show the existence of sinusoidal lattice modes in this…