Related papers: Range-Separated Hybrid Functional Pseudopotentials
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
As a continuation of our previous work on the conservation and breaking of the pseudospin symmetry (PSS) in resonant states [Phys. Lett. B 847, 138320 (2023)}], in this work, the PSS in nuclear single-particle bound and resonant states are…
We derive pseudo-potentials that describe the scattering between two particles in two spatial dimensions for any partial wave m, whose scattering strength is parameterized in terms of the m-dependent phase shift. Using our m=0…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
Sparse polynomial chaos expansions (PCE) are an efficient and widely used surrogate modeling method in uncertainty quantification for engineering problems with computationally expensive models. To make use of the available information in…
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semi-local functional inherited…
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…
The $k \cdot p$ is a versatile technique that describes the semiconductor band structure in the vicinity of the bandgap. The technique can be extended to full Brillouin zone by including more coupled bands into consideration. For…
We studied the statistical properties of a quantum system in the pseudo-integrable regime through the gap ratios between consecutive energy levels of the scattering spectra. A two-dimensional quantum billiard containing a point-like…
Assessing small-signal stability of power systems composed of thousands of interacting generators is a computationally challenging task. To reduce the computational burden, this paper introduces a novel condition to assess and certify…
Spherical confinement in 3D harmonic, quartic and other higher oscillators of even order is studied. The generalized pseudospectral method is employed for accurate solution of relevant Schr\"odinger equation in an \emph{optimum,…
Pseudospin symmetry (PSS) is a relativistic dynamical symmetry connected with the lower component of the Dirac spinor. Here, we investigate the conservation and breaking of PSS in the single-nucleon resonant states, as an example, using…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Realistic physical phenomena exhibit random fluctuations across many scales in the input and output processes. Models of these phenomena require stochastic PDEs. For three-dimensional coupled (vector-valued) stochastic PDEs (SPDEs), for…
We develop reduced models that describe half-harmonic generation in a synchronously-pumped optical parametric oscillator above threshold, where nonlinearity, dispersion, and group-velocity mismatch are all relevant. These models are based…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Numerical relativity has traditionally been pursued via finite differencing. Here we explore pseudospectral collocation (PSC) as an alternative to finite differencing, focusing particularly on the solution of the Hamiltonian constraint (an…
The resonant state expansion (RSE), a rigorous perturbative method in electrodynamics, is applied to two-dimensional open optical systems. The analytically solvable homogeneous dielectric cylinder is used as unperturbed system, and its…