Related papers: Multi-valley envelope function equations and effec…
We perform the energy minimization of the paired composite fermion (CF) wave functions, proposed by M\"oller and Simon (MS) [PRB 77, 075319 (2008)] and extended by Yutushui and Mross (YM) [PRB 102, 195153 (2020)], where the energy is…
Atomic engineering in a solid-state material has the potential to functionalize the host with novel phenomena. STM-based lithographic techniques have enabled the placement of individual phosphorus atoms at selective lattice sites of silicon…
The asymptotic behavior of the molecular continuum wave function has been analyzed within a model of non-overlapping atomic potentials. It is been shown that the representation of the wave function far from a molecule as a plane wave and…
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…
Recent high precision experimental data for heavy-ion fusion reactions at subbarrier energies systematically show that a surprisingly large surface diffuseness parameter for a Woods-Saxon potential is required in order to fit the data. We…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for…
A topologically protected ring-resonator formed in valley photonic crystals is proposed and fabricated on a silicon slab. The unidirectional transmission and robustness against structure defects of its resonant modes are illustrated.…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches (e.g., hybrid functionals, GW) are prohibitively…
We develop a microscopic description of an electron-doped two-dimensional semiconductor embedded in a microcavity. Specifically, we investigate the interactions between exciton-polaritons and electrons for the case where the interactions…
One of the keys behind the success of the modern semiconductor technology has been the ion implantation of silicon, which allows its electronic properties to be tailored. For similar purposes, heteroatoms have been introduced into carbon…
Monolayer \delta-doped structures in silicon have attracted renewed interest with their recent incorporation into atomic-scale device fabrication strategies as source and drain electrodes and in-plane gates. Modeling the physics of…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We formulate the induced potential in a finite temperature cold atomic medium between two heavy impurities, or polarons, which is shown to be \textit{complex-valued} in general. The imaginary part of the complex-valued potential describes a…
Exact reflection and transmission coefficients for supersymmetric shape-invariant potentials barriers are calculated by an analytical continuation of the asymptotic wave functions obtained via the introduction of new generalized ladder…
For expectation functions on metric spaces, we provide sufficient conditions for epi-convergence under varying probability measures and integrands, and examine applications in the area of sieve estimators, mollifier smoothing,…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…