Related papers: Multi-valley envelope function equations and effec…
Quantum embedding theories provide a feasible route for obtaining quantitative descriptions of correlated materials. However, a critical challenge is solving an effective impurity model of correlated orbitals embedded in an electron bath.…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
Single spin qubits based on phosphorus donors in silicon are a promising candidate for a large-scale quantum computer. Despite long coherence times, achieving uniform magnetic control remains a hurdle for scale-up due to challenges in…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
Electron spin-qubits in silicon-germanium (SiGe) heterostructures are a major candidate for the realization of scalable quantum computers. A critical challenge in strained Si/SiGe quantum wells (QWs) is the existence of two nearly…
Electrodes in close proximity to an active area of a device are required for sufficient electrical control. The integration of such electrodes into optical devices can be challenging since low optical losses must be retained to realise high…
It is shown that the use of a density dependent effective Pauli potential together with a nucleon-nucleon interaction potential plays a crucial role to reproduce not only the binding energies but also the matter root mean square radii of…
Fully energy-filtered X-ray photoelectron emission microscopy is used to analyze the spatial distribution of the silicon sub-oxide structure at the SiO2/Si interface as a function of underlying doping pattern. Using a spectroscopic…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
The behavior of mismatched intense charged-particle beams in periodic transport channels of the solenoid and quadrupole type is studied theoretically. The envelope-oscillation frequencies of the mismatched beam are obtained by the…
A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…
A complete set of all optical phonon modes predicted by symmetry for bixbyite structure indium oxide is reported here from a combination of far-infrared and infrared spectroscopic ellipsometry, as well as first principle calculations.…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We derive a nonsymmetrized 8-band effective-mass Hamiltonian for quantum-dot heterostructures (QDHs) in Burt's envelope-function representation. The 8x8 radial Hamiltonian and the boundary conditions for the Schroedinger equation are…
Photonic inverse design and, especially, topology optimization, enable dielectric cavities with deeply sub-diffraction mode volumes and high quality factors, thus offering a powerful platform for enhanced light-matter coupling. Here, we…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Intervalley mixing between conduction-band states in low-dimensional Si/SiGe heterostructures induces splitting between nominally degenerate energy levels. The symmetric double-valley effective mass approximation and the empirical…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…