Related papers: Semi-infinite jellium: Step potential model
The asymptotic structure of the Kohn-Sham exchange potential $v_x ({\bf r})$ in the classically forbidden region of a metal surface is investigated, together with that of the Slater exchange potential $V_x^S ({\bf r})$ and those of the…
Quantum scattering in the presence of a potential valley followed by a barrier is examined for the case of a Morse potential, for which exact analytic solutions to the Schr\UNICODE{0xf6}dinger equation are known in terms of confluent…
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
The ground state energy is great importance for studying the properties of a material. In this study, we computed both the Hartree-Fock approximation and the random phase approximation of the ground state energy. Considering the effect of…
We consider a one-dimensional classical Wigner jellium, not necessarily charge neutral, for which the electrons are allowed to exist beyond the support of the background charge. The model can be seen as a one-dimensional Coulomb gas in…
The influence of a rectangular potential barrier on the quantum transport of fermions in silicene is explored. Specifically, analytical solutions are presented to derive transmission and reflection probabilities together with conductance.…
A vast array of phenomena, ranging from chemical reactions to phase transformations, are analysed in terms of a free energy surface defined with respect to a single or multiple order parameters. Enhanced sampling methods are typically used,…
The electronic structure of Sb(110) is studied by angle-resolved photoemission spectroscopy and first-principle calculations, revealing several electronic surface states in the projected bulk band gaps around the Fermi energy. The…
The matrix Schroedinger equation with a selfadjoint matrix potential is considered on the half line with the general selfadjoint boundary condition at the origin. When the matrix potential is integrable, the high-energy asymptotics are…
We predict a novel metallic state of matter that emerges in a Weyl-semimetal superstructure with spatially varying Weyl-node positions. In the new state, the Weyl nodes are stretched into extended, anisotropic Fermi surfaces, which can be…
The Fermi arcs of topological surface states in the three-dimensional multi-Weyl semimetals on surfaces by a continuum model are investigated systematically. We calculated analytically the energy spectra and wave function for bulk…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
We discuss the properties of a large number N of one-dimensional (bounded) locally periodic potential barriers in a finite interval. We show that the transmission coefficient, the scattering cross section $\sigma$, and the resonances of…
We review recent theoretical progress in the understanding and prediction of novel topological semimetals. Topological semimetals define a class of gapless electronic phases exhibiting topologically stable crossings of energy bands.…
We generalize the uniform-gas correlation energy formalism of Singwi, Tosi, Land and Sjolander to the case of an arbitrary inhomogeneous many-particle system. For jellium slabs of finite thickness with a self-consistent LDA groundstate…
A two-dimensional gas of non-interacting quasiparticles in a nearly periodic potential is considered at zero temperature. The potential is a superposition of a periodic potential, induced by the charge density wave of a Wigner crystal, and…
Riemann surfaces are geometric constructions in complex analysis that may represent multi-valued holomorphic functions using multiple sheets of the complex plane. We show that the energy dispersion of surface states in topological…
The theory of surface electromagnetic waves (SEMWs) propagating at optical frequencies along the interface of an isotropic noble metal [e.g., gold (Au)] and a uniaxial crystal [e.g., Rutile (TiO$_2$)] is revisited with the Drude-Lorentz…
Potential energy surfaces and fission barriers of superheavy nuclei are analyzed in the macroscopic-microscopic model. The Lublin-Strasbourg Drop (LSD) is used to obtain the macroscopic part of the energy, whereas the shell and pairing…